1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene

C8H7ClF2 — CID 131213999

IUPAC1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
SMILESCc1c(Cl)ccc(CF)c1F
InChIInChI=1S/C8H7ClF2/c1-5-7(9)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3
InChIKeyOFUCLNYXGKHDMT-UHFFFAOYSA-N
MW176.59 g/mol
LogP3.26
Rot. Bonds1

About 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene

1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene (PubChem CID 131213999) has the molecular formula C8H7ClF2 and a molecular weight of 176.59 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
PubChem CID131213999
Molecular FormulaC8H7ClF2
Molecular Weight176.59 g/mol
Exact Mass176.02
IUPAC Name1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene
SMILESCc1c(Cl)ccc(CF)c1F
InChIInChI=1S/C8H7ClF2/c1-5-7(9)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3
InChIKeyOFUCLNYXGKHDMT-UHFFFAOYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.59
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

N-[(4-chloro-2-fluoro-3-methylphenyl)methyl]formamide
CID 177272339
1-bromo-4-chloro-2-fluoro-3-methylbenzene
CID 13340108
1,3-dichloro-4-fluoro-2-methylbenzene
CID 11830014
1-chloro-2-fluoro-3-(fluoromethyl)-4-methylbenzene
CID 118811534
3-(4-chloro-3-fluoro-2-methylphenyl)propan-1-amine
CID 84776584
1-chloro-4-(3-chloroprop-1-ynyl)-3-fluoro-2-methylbenzene
CID 130593413
1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
CID 130837762
1-chloro-4-[(Z)-1-chloroprop-1-enyl]-3-fluoro-2-methylbenzene
CID 145259308
4-chloro-2-fluoro-3-methylbenzamide
CID 83385455
ethyl 2-(4-chloro-3-fluoro-2-methylphenyl)acetate
CID 171030020
1-chloro-4-fluoro-2-(fluoromethyl)-5-methylbenzene
CID 131118728
2-(4-chloro-2,3-dimethylphenyl)acetic acid
CID 66771246

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene?
The IUPAC name of 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene (CID 131213999) is 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene.
What is the SMILES notation for 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene?
The canonical SMILES for 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene is Cc1c(Cl)ccc(CF)c1F.
What is the InChIKey of 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene?
The InChIKey is OFUCLNYXGKHDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF2/c1-5-7(9)3-2-6(4-10)8(5)11/h2-3H,4H2,1H3.
What are the key properties of 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene?
1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene has a molecular weight of 176.59 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-4-(fluoromethyl)-2-methylbenzene is sourced from PubChem (CID 131213999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).