2-(3-chloropropyl)-1-fluoro-3-methylbenzene

C10H12ClF — CID 118802920

IUPAC2-(3-chloropropyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CCCCl
InChIInChI=1S/C10H12ClF/c1-8-4-2-6-10(12)9(8)5-3-7-11/h2,4,6H,3,5,7H2,1H3
InChIKeyXIPOBKDEHWPZKS-UHFFFAOYSA-N
MW186.66 g/mol
LogP3.31
Rot. Bonds3

About 2-(3-chloropropyl)-1-fluoro-3-methylbenzene

2-(3-chloropropyl)-1-fluoro-3-methylbenzene (PubChem CID 118802920) has the molecular formula C10H12ClF and a molecular weight of 186.66 g/mol. Its IUPAC name is 2-(3-chloropropyl)-1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-(3-chloropropyl)-1-fluoro-3-methylbenzene
PubChem CID118802920
Molecular FormulaC10H12ClF
Molecular Weight186.66 g/mol
Exact Mass186.06
IUPAC Name2-(3-chloropropyl)-1-fluoro-3-methylbenzene
SMILESCc1cccc(F)c1CCCCl
InChIInChI=1S/C10H12ClF/c1-8-4-2-6-10(12)9(8)5-3-7-11/h2,4,6H,3,5,7H2,1H3
InChIKeyXIPOBKDEHWPZKS-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.66
LogP ≤ 53.31
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

2-(3-chloropropyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 53434186
2-(3-chloropropyl)-1-fluoro-3-nitrobenzene
CID 118802068
2-(3-chloropropyl)-3-methylbenzonitrile
CID 118847834
2-(2-chloroethyl)-3-fluorophenol
CID 154073963
2-(2,2-dimethylpropyl)-1-fluoro-3-methylbenzene
CID 58149351
2-(2,2-difluoroethyl)-1-fluoro-3-methylbenzene
CID 166898375
1-[2-(2-fluoro-6-methylphenyl)ethyl]cyclopropan-1-amine
CID 105447363
S-[2-(3-chloropropyl)-3-methylbenzoyl] 2-(3-chloropropyl)-3-methylbenzenecarbothioate
CID 87972530
2-(3-bromopropyl)-1-(chloromethyl)-3-fluorobenzene
CID 131342110
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
4-fluoro-3-[2-(2-fluoro-6-methylphenyl)ethyl]pyridine
CID 134189088
1-[2-(chloromethyl)-3-fluorophenoxy]-2-fluoro-3-methylbenzene
CID 114065580

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-1-fluoro-3-methylbenzene?
The IUPAC name of 2-(3-chloropropyl)-1-fluoro-3-methylbenzene (CID 118802920) is 2-(3-chloropropyl)-1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-(3-chloropropyl)-1-fluoro-3-methylbenzene?
The canonical SMILES for 2-(3-chloropropyl)-1-fluoro-3-methylbenzene is Cc1cccc(F)c1CCCCl.
What is the InChIKey of 2-(3-chloropropyl)-1-fluoro-3-methylbenzene?
The InChIKey is XIPOBKDEHWPZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF/c1-8-4-2-6-10(12)9(8)5-3-7-11/h2,4,6H,3,5,7H2,1H3.
What are the key properties of 2-(3-chloropropyl)-1-fluoro-3-methylbenzene?
2-(3-chloropropyl)-1-fluoro-3-methylbenzene has a molecular weight of 186.66 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-1-fluoro-3-methylbenzene is sourced from PubChem (CID 118802920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).