4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine

C14H12BrClFN — CID 82879487

IUPAC4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Br)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12BrClFN/c1-9(10-4-6-18-7-5-10)14(15)11-2-3-13(17)12(16)8-11/h2-9,14H,1H3
InChIKeyZMMWIGNEMADPTG-UHFFFAOYSA-N
MW328.61 g/mol
LogP5.11
Rot. Bonds3

About 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine

4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine (PubChem CID 82879487) has the molecular formula C14H12BrClFN and a molecular weight of 328.61 g/mol. Its IUPAC name is 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine.

Molecular Properties

Compound Name4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine
PubChem CID82879487
Molecular FormulaC14H12BrClFN
Molecular Weight328.61 g/mol
Exact Mass326.98
IUPAC Name4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine
SMILESCC(c1ccncc1)C(Br)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12BrClFN/c1-9(10-4-6-18-7-5-10)14(15)11-2-3-13(17)12(16)8-11/h2-9,14H,1H3
InChIKeyZMMWIGNEMADPTG-UHFFFAOYSA-N
XLogP5.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.61
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[1-bromo-1-(4-chloro-2-fluorophenyl)propan-2-yl]pyridine
CID 66453308
4-[1-bromo-1-(3-bromo-4-methylphenyl)propan-2-yl]pyridine
CID 81488562
4-[1-bromo-1-(3-fluoro-5-methylphenyl)propan-2-yl]pyridine
CID 113396078
4-[1-bromo-1-(3-bromophenyl)propan-2-yl]pyridine
CID 66453944
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
1-(3-chloro-4-fluorophenyl)-N-[(1S)-1-pyridin-3-ylethyl]ethanamine
CID 81344921
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
(3-chloro-4-fluorophenyl)-(4-propan-2-ylphenyl)methanol
CID 63094658
1-(3-chloro-4-iodophenyl)-2-pyridin-4-ylpropan-1-ol
CID 103222612
4-[bromo-(3-chloro-4-fluorophenyl)methyl]-1-methoxy-2-methylbenzene
CID 82878606
4-(3-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 123846635
2-(3-chloro-4-fluorophenyl)-N,4-dimethylpentan-3-amine
CID 79298067

Frequently Asked Questions

What is the IUPAC name of 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine?
The IUPAC name of 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine (CID 82879487) is 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine.
What is the SMILES notation for 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine?
The canonical SMILES for 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine is CC(c1ccncc1)C(Br)c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine?
The InChIKey is ZMMWIGNEMADPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrClFN/c1-9(10-4-6-18-7-5-10)14(15)11-2-3-13(17)12(16)8-11/h2-9,14H,1H3.
What are the key properties of 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine?
4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine has a molecular weight of 328.61 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-bromo-1-(3-chloro-4-fluorophenyl)propan-2-yl]pyridine is sourced from PubChem (CID 82879487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).