1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene

C16H13BrClF3 — CID 79432715

IUPAC1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13BrClF3/c17-10-13(12-2-1-3-15(18)9-12)8-11-4-6-14(7-5-11)16(19,20)21/h1-7,9,13H,8,10H2
InChIKeyRGMUMUYGDCVQDD-UHFFFAOYSA-N
MW377.63 g/mol
LogP6.08
Rot. Bonds4

About 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene

1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene (PubChem CID 79432715) has the molecular formula C16H13BrClF3 and a molecular weight of 377.63 g/mol. Its IUPAC name is 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
PubChem CID79432715
Molecular FormulaC16H13BrClF3
Molecular Weight377.63 g/mol
Exact Mass375.98
IUPAC Name1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1
InChIInChI=1S/C16H13BrClF3/c17-10-13(12-2-1-3-15(18)9-12)8-11-4-6-14(7-5-11)16(19,20)21/h1-7,9,13H,8,10H2
InChIKeyRGMUMUYGDCVQDD-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.63
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-2-(3-chlorophenyl)propyl]-4-propan-2-ylbenzene
CID 79432003
1-[3-bromo-2-(3-chlorophenyl)propyl]-3,5-difluorobenzene
CID 105410987
1-[3-bromo-2-(3-chlorophenyl)propyl]-2,3-dichlorobenzene
CID 107310833
2-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 79422480
1-[1-bromo-3-(4-tert-butylphenyl)propan-2-yl]-4-chlorobenzene
CID 79433622
1-chloro-4-[1-chloro-3-[4-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79433390
2-[3-bromo-2-(3-chlorophenyl)propyl]-5-chlorothiophene
CID 79430000
1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
N-[(3-chlorophenyl)-[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 62789996
3-bromo-2-[3-bromo-2-(3-chlorophenyl)propyl]thiophene
CID 79432265
1-[1-bromo-2-(4-chlorophenyl)ethyl]-3-chlorobenzene
CID 63543130

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene (CID 79432715) is 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(CC(CBr)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene?
The InChIKey is RGMUMUYGDCVQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3/c17-10-13(12-2-1-3-15(18)9-12)8-11-4-6-14(7-5-11)16(19,20)21/h1-7,9,13H,8,10H2.
What are the key properties of 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene?
1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene has a molecular weight of 377.63 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-(3-chlorophenyl)propyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 79432715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).