3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene

C8H5ClF4O — CID 130775478

IUPAC3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
SMILESCc1ccc(F)c(OC(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF4O/c1-4-2-3-5(10)7(6(4)9)14-8(11,12)13/h2-3H,1H3
InChIKeyOJCLVAQKZQDIQC-UHFFFAOYSA-N
MW228.57 g/mol
LogP3.69
Rot. Bonds1

About 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene

3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene (PubChem CID 130775478) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
PubChem CID130775478
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
SMILESCc1ccc(F)c(OC(F)(F)F)c1Cl
InChIInChI=1S/C8H5ClF4O/c1-4-2-3-5(10)7(6(4)9)14-8(11,12)13/h2-3H,1H3
InChIKeyOJCLVAQKZQDIQC-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775479
2-fluoro-1-methyl-3-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 146293235
1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
CID 23312569
2-chloro-3-methyl-6-(trifluoromethoxy)aniline
CID 118997180
1,3-difluoro-4-(4-methylphenyl)-2-(trifluoromethoxy)benzene
CID 155471458
4-fluoro-3-(trifluoromethoxy)benzene-1,2-diamine
CID 99770322
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
2-chloro-6-fluoro-3-methylbenzenethiol
CID 118991446
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
2-chloro-5-fluoro-4-methyl-3-(trifluoromethoxy)pyridine
CID 119021842
3-fluoro-5-methyl-4-(trifluoromethoxy)aniline
CID 130883665
2-bromo-4-fluoro-3-(trifluoromethoxy)aniline
CID 119010333

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene (CID 130775478) is 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene is Cc1ccc(F)c(OC(F)(F)F)c1Cl.
What is the InChIKey of 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is OJCLVAQKZQDIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c1-4-2-3-5(10)7(6(4)9)14-8(11,12)13/h2-3H,1H3.
What are the key properties of 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene has a molecular weight of 228.57 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 130775478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).