4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane

C30H43Br2F2IN2O2 — CID 162172199

IUPAC4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane
SMILESCC(C)I.COC1(c2ccc(Br)c(F)c2)CCN(C(C)C)CC1.COC1(c2ccc(Br)c(F)c2)CCNCC1
InChIInChI=1S/C15H21BrFNO.C12H15BrFNO.C3H7I/c1-11(2)18-8-6-15(19-3,7-9-18)12-4-5-13(16)14(17)10-12;1-16-12(4-6-15-7-5-12)9-2-3-10(13)11(14)8-9;1-3(2)4/h4-5,10-11H,6-9H2,1-3H3;2-3,8,15H,4-7H2,1H3;3H,1-2H3
InChIKeyZNYAOSSLSZHBCM-UHFFFAOYSA-N
MW788.39 g/mol
LogP8.58
Rot. Bonds5

About 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane

4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane (PubChem CID 162172199) has the molecular formula C30H43Br2F2IN2O2 and a molecular weight of 788.39 g/mol. Its IUPAC name is 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane.

Molecular Properties

Compound Name4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane
PubChem CID162172199
Molecular FormulaC30H43Br2F2IN2O2
Molecular Weight788.39 g/mol
Exact Mass786.07
IUPAC Name4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane
SMILESCC(C)I.COC1(c2ccc(Br)c(F)c2)CCN(C(C)C)CC1.COC1(c2ccc(Br)c(F)c2)CCNCC1
InChIInChI=1S/C15H21BrFNO.C12H15BrFNO.C3H7I/c1-11(2)18-8-6-15(19-3,7-9-18)12-4-5-13(16)14(17)10-12;1-16-12(4-6-15-7-5-12)9-2-3-10(13)11(14)8-9;1-3(2)4/h4-5,10-11H,6-9H2,1-3H3;2-3,8,15H,4-7H2,1H3;3H,1-2H3
InChIKeyZNYAOSSLSZHBCM-UHFFFAOYSA-N
XLogP8.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.39
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-4-methoxypiperidine;4-(4-bromophenyl)-4-methoxy-1-propan-2-ylpiperidine
CID 159130544
4-(4-fluorophenyl)-4-methoxypiperidine
CID 68567119
4-(3-fluorophenyl)-4-methoxypiperidine
CID 105463022
2-bromo-5-(4-methoxypiperidin-4-yl)pyridine;2-[4-(6-bromo-3-pyridinyl)-4-methoxypiperidin-1-yl]propan-1-ol;1-hydroxypropan-2-one
CID 161482475
3-(3,4-difluorophenyl)-3-methoxy-1-methylpyrrolidine
CID 46219228
ethane;4-methoxy-4-phenylpiperidine
CID 144662797
4-(3-fluoro-4-methoxyphenyl)-1-propan-2-ylazepan-4-ol
CID 65077277
2-fluoro-4-(1-methoxycyclopentyl)-1-methylbenzene
CID 161365131
methyl 1-(4-bromo-3-fluorophenyl)cyclopropane-1-carboxylate
CID 90298966
4,4-bis(4-bromophenyl)-1-propan-2-ylpiperidine
CID 172840002
1-[(1R)-1-(4-bromo-3-fluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171169028
N-(4-bromo-3-fluorophenyl)-1-propan-2-ylpiperidin-4-amine
CID 65432364

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane?
The IUPAC name of 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane (CID 162172199) is 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane.
What is the SMILES notation for 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane?
The canonical SMILES for 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane is CC(C)I.COC1(c2ccc(Br)c(F)c2)CCN(C(C)C)CC1.COC1(c2ccc(Br)c(F)c2)CCNCC1.
What is the InChIKey of 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane?
The InChIKey is ZNYAOSSLSZHBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO.C12H15BrFNO.C3H7I/c1-11(2)18-8-6-15(19-3,7-9-18)12-4-5-13(16)14(17)10-12;1-16-12(4-6-15-7-5-12)9-2-3-10(13)11(14)8-9;1-3(2)4/h4-5,10-11H,6-9H2,1-3H3;2-3,8,15H,4-7H2,1H3;3H,1-2H3.
What are the key properties of 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane?
4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane has a molecular weight of 788.39 g/mol, XLogP of 8.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-fluorophenyl)-4-methoxypiperidine;4-(4-bromo-3-fluorophenyl)-4-methoxy-1-propan-2-ylpiperidine;2-iodopropane is sourced from PubChem (CID 162172199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).