1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene

C16H13BrClF3 — CID 79430597

IUPAC1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
SMILESFC(F)(F)c1cccc(CC(CCl)c2cccc(Br)c2)c1
InChIInChI=1S/C16H13BrClF3/c17-15-6-2-4-12(9-15)13(10-18)7-11-3-1-5-14(8-11)16(19,20)21/h1-6,8-9,13H,7,10H2
InChIKeyHDPDUAIHOXRCBD-UHFFFAOYSA-N
MW377.63 g/mol
LogP6.03
Rot. Bonds4

About 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene

1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene (PubChem CID 79430597) has the molecular formula C16H13BrClF3 and a molecular weight of 377.63 g/mol. Its IUPAC name is 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
PubChem CID79430597
Molecular FormulaC16H13BrClF3
Molecular Weight377.63 g/mol
Exact Mass375.98
IUPAC Name1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
SMILESFC(F)(F)c1cccc(CC(CCl)c2cccc(Br)c2)c1
InChIInChI=1S/C16H13BrClF3/c17-15-6-2-4-12(9-15)13(10-18)7-11-3-1-5-14(8-11)16(19,20)21/h1-6,8-9,13H,7,10H2
InChIKeyHDPDUAIHOXRCBD-UHFFFAOYSA-N
XLogP6.03
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 ≤ 56.03
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-bromo-3-[2-[3-(trifluoromethyl)phenyl]ethyl]benzene
CID 172602830
1-chloro-2-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79437571
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
CID 66033607
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
4-bromo-1-[2-(3-bromophenyl)-3-chloropropyl]-2-fluorobenzene
CID 79433512
2-(3-methylphenyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 79422492
1-[2-(3-bromophenyl)-3-chloropropyl]-2,4-difluorobenzene
CID 79432007
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
1-(4-chloro-3-methylbutyl)-3-(trifluoromethyl)benzene
CID 64665255
1-(3-bromo-2-methyl-3-phenylpropyl)-3-(trifluoromethyl)benzene
CID 104846538
N-[(3-bromophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43221563

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene (CID 79430597) is 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene is FC(F)(F)c1cccc(CC(CCl)c2cccc(Br)c2)c1.
What is the InChIKey of 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene?
The InChIKey is HDPDUAIHOXRCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3/c17-15-6-2-4-12(9-15)13(10-18)7-11-3-1-5-14(8-11)16(19,20)21/h1-6,8-9,13H,7,10H2.
What are the key properties of 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene?
1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene has a molecular weight of 377.63 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 79430597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).