1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile

C122H84BrCl12F6N13O12 — CID 159244491

IUPAC1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile
SMILESFc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1CC1(c2ccc(Oc3ccc(Cl)cc3)cn2)CO1.N#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(Cl)cc2)cn1.O=C(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.O=Cc1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)(Cn1cnnn1)c1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2FN5O2.C20H14Cl2FNO2.C19H14Cl2FNO2.C19H12Cl2FNO2.C12H7ClN2O.C12H8ClNO2.C7H5BrClF.C6H5ClO.C6H3FN2/c22-15-3-5-17(6-4-15)31-18-7-8-20(25-11-18)21(30,12-29-13-26-27-28-29)10-14-1-2-16(23)9-19(14)24;21-14-3-5-16(6-4-14)26-17-7-8-19(24-11-17)20(12-25-20)10-13-1-2-15(22)9-18(13)23;2*20-13-3-5-15(6-4-13)25-16-7-8-18(23-11-16)19(24)9-12-1-2-14(21)10-17(12)22;13-9-1-4-11(5-2-9)16-12-6-3-10(7-14)15-8-12;13-9-1-4-11(5-2-9)16-12-6-3-10(8-15)14-7-12;8-4-5-1-2-6(9)3-7(5)10;7-5-1-3-6(8)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-9,11,13,30H,10,12H2;1-9,11H,10,12H2;1-8,10-11,19,24H,9H2;1-8,10-11H,9H2;1-6,8H;1-8H;1-3H,4H2;1-4,8H;1-2,4H
InChIKeyKUMYTSDQPFPCFD-UHFFFAOYSA-N
MW2543.42 g/mol
LogP34.82
Rot. Bonds28

About 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile

1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile (PubChem CID 159244491) has the molecular formula C122H84BrCl12F6N13O12 and a molecular weight of 2543.42 g/mol. Its IUPAC name is 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile.

Molecular Properties

Compound Name1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile
PubChem CID159244491
Molecular FormulaC122H84BrCl12F6N13O12
Molecular Weight2543.42 g/mol
Exact Mass2535.17
IUPAC Name1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile
SMILESFc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1CC1(c2ccc(Oc3ccc(Cl)cc3)cn2)CO1.N#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(Cl)cc2)cn1.O=C(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.O=Cc1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)(Cn1cnnn1)c1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.Oc1ccc(Cl)cc1
InChIInChI=1S/C21H16Cl2FN5O2.C20H14Cl2FNO2.C19H14Cl2FNO2.C19H12Cl2FNO2.C12H7ClN2O.C12H8ClNO2.C7H5BrClF.C6H5ClO.C6H3FN2/c22-15-3-5-17(6-4-15)31-18-7-8-20(25-11-18)21(30,12-29-13-26-27-28-29)10-14-1-2-16(23)9-19(14)24;21-14-3-5-16(6-4-14)26-17-7-8-19(24-11-17)20(12-25-20)10-13-1-2-15(22)9-18(13)23;2*20-13-3-5-15(6-4-13)25-16-7-8-18(23-11-16)19(24)9-12-1-2-14(21)10-17(12)22;13-9-1-4-11(5-2-9)16-12-6-3-10(7-14)15-8-12;13-9-1-4-11(5-2-9)16-12-6-3-10(8-15)14-7-12;8-4-5-1-2-6(9)3-7(5)10;7-5-1-3-6(8)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-9,11,13,30H,10,12H2;1-9,11H,10,12H2;1-8,10-11,19,24H,9H2;1-8,10-11H,9H2;1-6,8H;1-8H;1-3H,4H2;1-4,8H;1-2,4H
InChIKeyKUMYTSDQPFPCFD-UHFFFAOYSA-N
XLogP34.82
TPSA344.15 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002543.42
LogP ≤ 534.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile?
The IUPAC name of 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile (CID 159244491) is 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile.
What is the SMILES notation for 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile?
The canonical SMILES for 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile is Fc1cc(Cl)ccc1CBr.Fc1cc(Cl)ccc1CC1(c2ccc(Oc3ccc(Cl)cc3)cn2)CO1.N#Cc1ccc(F)cn1.N#Cc1ccc(Oc2ccc(Cl)cc2)cn1.O=C(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.O=Cc1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)(Cn1cnnn1)c1ccc(Oc2ccc(Cl)cc2)cn1.OC(Cc1ccc(Cl)cc1F)c1ccc(Oc2ccc(Cl)cc2)cn1.Oc1ccc(Cl)cc1.
What is the InChIKey of 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile?
The InChIKey is KUMYTSDQPFPCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2.C20H14Cl2FNO2.C19H14Cl2FNO2.C19H12Cl2FNO2.C12H7ClN2O.C12H8ClNO2.C7H5BrClF.C6H5ClO.C6H3FN2/c22-15-3-5-17(6-4-15)31-18-7-8-20(25-11-18)21(30,12-29-13-26-27-28-29)10-14-1-2-16(23)9-19(14)24;21-14-3-5-16(6-4-14)26-17-7-8-19(24-11-17)20(12-25-20)10-13-1-2-15(22)9-18(13)23;2*20-13-3-5-15(6-4-13)25-16-7-8-18(23-11-16)19(24)9-12-1-2-14(21)10-17(12)22;13-9-1-4-11(5-2-9)16-12-6-3-10(7-14)15-8-12;13-9-1-4-11(5-2-9)16-12-6-3-10(8-15)14-7-12;8-4-5-1-2-6(9)3-7(5)10;7-5-1-3-6(8)4-2-5;7-5-1-2-6(3-8)9-4-5/h1-9,11,13,30H,10,12H2;1-9,11H,10,12H2;1-8,10-11,19,24H,9H2;1-8,10-11H,9H2;1-6,8H;1-8H;1-3H,4H2;1-4,8H;1-2,4H.
What are the key properties of 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile?
1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile has a molecular weight of 2543.42 g/mol, XLogP of 34.82, 28 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-chloro-2-fluorobenzene;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanol;2-(4-chloro-2-fluorophenyl)-1-[5-(4-chlorophenoxy)-2-pyridinyl]ethanone;1-(4-chloro-2-fluorophenyl)-2-[5-(4-chlorophenoxy)-2-pyridinyl]-3-(tetrazol-1-yl)propan-2-ol;2-[2-[(4-chloro-2-fluorophenyl)methyl]oxiran-2-yl]-5-(4-chlorophenoxy)pyridine;4-chlorophenol;5-(4-chlorophenoxy)pyridine-2-carbaldehyde;5-(4-chlorophenoxy)pyridine-2-carbonitrile;5-fluoropyridine-2-carbonitrile is sourced from PubChem (CID 159244491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).