1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene

C17H16ClF3 — CID 66033607

IUPAC1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(CC(CCl)Cc2ccccc2)c1
InChIInChI=1S/C17H16ClF3/c18-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(11-14)17(19,20)21/h1-8,11,15H,9-10,12H2
InChIKeyPBMNJSPFTZOBOA-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.35
Rot. Bonds5

About 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene

1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene (PubChem CID 66033607) has the molecular formula C17H16ClF3 and a molecular weight of 312.76 g/mol. Its IUPAC name is 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
PubChem CID66033607
Molecular FormulaC17H16ClF3
Molecular Weight312.76 g/mol
Exact Mass312.09
IUPAC Name1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene
SMILESFC(F)(F)c1cccc(CC(CCl)Cc2ccccc2)c1
InChIInChI=1S/C17H16ClF3/c18-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(11-14)17(19,20)21/h1-8,11,15H,9-10,12H2
InChIKeyPBMNJSPFTZOBOA-UHFFFAOYSA-N
XLogP5.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.35
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

(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-(2-chloro-2-phenylethyl)-3-(trifluoromethyl)benzene
CID 4737547
1-chloro-2-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79437571
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
triphenyl-[[3-(trifluoromethyl)phenyl]methyl]phosphanium
CID 11114323
1-phenyl-N-propyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 63412549
1-(2-bromopropyl)-3-(trifluoromethyl)benzene
CID 14025642
[(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-yl]azanium
CID 38988975
(2S)-1,1,1-trifluoro-3-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 96706913
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
1-bromo-3-[1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-yl]benzene
CID 79430597

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene (CID 66033607) is 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene is FC(F)(F)c1cccc(CC(CCl)Cc2ccccc2)c1.
What is the InChIKey of 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene?
The InChIKey is PBMNJSPFTZOBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3/c18-12-15(9-13-5-2-1-3-6-13)10-14-7-4-8-16(11-14)17(19,20)21/h1-8,11,15H,9-10,12H2.
What are the key properties of 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene?
1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene has a molecular weight of 312.76 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzyl-3-chloropropyl)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 66033607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).