2-chloro-1-fluoro-3-pentan-2-ylbenzene

C11H14ClF — CID 166688461

IUPAC2-chloro-1-fluoro-3-pentan-2-ylbenzene
SMILESCCCC(C)c1cccc(F)c1Cl
InChIInChI=1S/C11H14ClF/c1-3-5-8(2)9-6-4-7-10(13)11(9)12/h4,6-8H,3,5H2,1-2H3
InChIKeyMFUGGMNQHCXCFL-UHFFFAOYSA-N
MW200.68 g/mol
LogP4.38
Rot. Bonds3

About 2-chloro-1-fluoro-3-pentan-2-ylbenzene

2-chloro-1-fluoro-3-pentan-2-ylbenzene (PubChem CID 166688461) has the molecular formula C11H14ClF and a molecular weight of 200.68 g/mol. Its IUPAC name is 2-chloro-1-fluoro-3-pentan-2-ylbenzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-3-pentan-2-ylbenzene
PubChem CID166688461
Molecular FormulaC11H14ClF
Molecular Weight200.68 g/mol
Exact Mass200.08
IUPAC Name2-chloro-1-fluoro-3-pentan-2-ylbenzene
SMILESCCCC(C)c1cccc(F)c1Cl
InChIInChI=1S/C11H14ClF/c1-3-5-8(2)9-6-4-7-10(13)11(9)12/h4,6-8H,3,5H2,1-2H3
InChIKeyMFUGGMNQHCXCFL-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.68
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylpentan-1-amine
CID 107893373
1-(2-chloro-3-fluorophenyl)hexan-1-ol
CID 115784419
(1S)-1-(2-chloro-3-fluorophenyl)hexan-1-amine
CID 171222601
(1S)-1-(2-chloro-3-fluorophenyl)propane-1,3-diamine
CID 171222588
(1S)-1-(2-chloro-3-fluorophenyl)-3-methylbutan-1-amine
CID 131303986
1-(2-chloro-3-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 105017259
1-(4-butan-2-ylphenyl)-1-(2-chloro-3-fluorophenyl)-N-methylmethanamine
CID 81454136
1-(2-chloro-3-fluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017361
1-(2-bromo-3-fluorophenyl)-N,2-dimethylpentan-1-amine
CID 107893716
N-[(2-chloro-3-fluorophenyl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 115851234
2-amino-1-(2-chloro-3-fluorophenyl)butan-1-ol
CID 130804035
N-[(2-chloro-3-fluorophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-3-pentan-2-ylbenzene?
The IUPAC name of 2-chloro-1-fluoro-3-pentan-2-ylbenzene (CID 166688461) is 2-chloro-1-fluoro-3-pentan-2-ylbenzene.
What is the SMILES notation for 2-chloro-1-fluoro-3-pentan-2-ylbenzene?
The canonical SMILES for 2-chloro-1-fluoro-3-pentan-2-ylbenzene is CCCC(C)c1cccc(F)c1Cl.
What is the InChIKey of 2-chloro-1-fluoro-3-pentan-2-ylbenzene?
The InChIKey is MFUGGMNQHCXCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF/c1-3-5-8(2)9-6-4-7-10(13)11(9)12/h4,6-8H,3,5H2,1-2H3.
What are the key properties of 2-chloro-1-fluoro-3-pentan-2-ylbenzene?
2-chloro-1-fluoro-3-pentan-2-ylbenzene has a molecular weight of 200.68 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-3-pentan-2-ylbenzene is sourced from PubChem (CID 166688461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).