3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine

C76H53Br3Cl4F11NO10 — CID 160626725

IUPAC3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine
SMILESFC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.Fc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H13ClF3NO.C14H10BrClF2O.C14H11ClF2O2.C14H9ClF2O2.C8H5BrF2O2.C7H5BrO2/c20-15-3-1-2-14(10-15)16-9-12(4-6-17(16)25-19(22)23)8-13-5-7-18(21)24-11-13;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10/h1-7,9-11,19H,8H2;1-7,14H,8H2;1-7,14,18H,8H2;1-8,14H;1-4,8H;1-4,10H
InChIKeyRHJYHQYGTTTXCK-UHFFFAOYSA-N
MW1730.76 g/mol
LogP24.59
Rot. Bonds21

About 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine

3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine (PubChem CID 160626725) has the molecular formula C76H53Br3Cl4F11NO10 and a molecular weight of 1730.76 g/mol. Its IUPAC name is 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine.

Molecular Properties

Compound Name3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine
PubChem CID160626725
Molecular FormulaC76H53Br3Cl4F11NO10
Molecular Weight1730.76 g/mol
Exact Mass1724.98
IUPAC Name3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine
SMILESFC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.Fc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1
InChIInChI=1S/C19H13ClF3NO.C14H10BrClF2O.C14H11ClF2O2.C14H9ClF2O2.C8H5BrF2O2.C7H5BrO2/c20-15-3-1-2-14(10-15)16-9-12(4-6-17(16)25-19(22)23)8-13-5-7-18(21)24-11-13;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10/h1-7,9-11,19H,8H2;1-7,14H,8H2;1-7,14,18H,8H2;1-8,14H;1-4,8H;1-4,10H
InChIKeyRHJYHQYGTTTXCK-UHFFFAOYSA-N
XLogP24.59
TPSA150.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.76
LogP ≤ 524.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine?
The IUPAC name of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine (CID 160626725) is 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine.
What is the SMILES notation for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine?
The canonical SMILES for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine is FC(F)Oc1ccc(CBr)cc1-c1cccc(Cl)c1.Fc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2)cn1.O=Cc1ccc(O)c(Br)c1.O=Cc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.O=Cc1ccc(OC(F)F)c(Br)c1.OCc1ccc(OC(F)F)c(-c2cccc(Cl)c2)c1.
What is the InChIKey of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine?
The InChIKey is RHJYHQYGTTTXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3NO.C14H10BrClF2O.C14H11ClF2O2.C14H9ClF2O2.C8H5BrF2O2.C7H5BrO2/c20-15-3-1-2-14(10-15)16-9-12(4-6-17(16)25-19(22)23)8-13-5-7-18(21)24-11-13;15-8-9-4-5-13(19-14(17)18)12(6-9)10-2-1-3-11(16)7-10;2*15-11-3-1-2-10(7-11)12-6-9(8-18)4-5-13(12)19-14(16)17;9-6-3-5(4-12)1-2-7(6)13-8(10)11;8-6-3-5(4-9)1-2-7(6)10/h1-7,9-11,19H,8H2;1-7,14H,8H2;1-7,14,18H,8H2;1-8,14H;1-4,8H;1-4,10H.
What are the key properties of 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine?
3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine has a molecular weight of 1730.76 g/mol, XLogP of 24.59, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(difluoromethoxy)benzaldehyde;3-bromo-4-hydroxybenzaldehyde;4-(bromomethyl)-2-(3-chlorophenyl)-1-(difluoromethoxy)benzene;3-(3-chlorophenyl)-4-(difluoromethoxy)benzaldehyde;[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methanol;5-[[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl]-2-fluoropyridine is sourced from PubChem (CID 160626725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).