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

C8H5ClF4O — CID 130775479

IUPAC1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene
SMILESCc1ccc(Cl)c(OC(F)(F)F)c1F
InChIInChI=1S/C8H5ClF4O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyPBRUMKVPEUGAQU-UHFFFAOYSA-N
MW228.57 g/mol
LogP3.69
Rot. Bonds1

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

1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene (PubChem CID 130775479) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene
PubChem CID130775479
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene
SMILESCc1ccc(Cl)c(OC(F)(F)F)c1F
InChIInChI=1S/C8H5ClF4O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3
InChIKeyPBRUMKVPEUGAQU-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

2-fluoro-1-methyl-3-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 146293235
1-chloro-3-fluoro-4-methyl-2-(2,2,2-trifluoroethoxy)benzene
CID 146293234
3-chloro-1-fluoro-4-methyl-2-(trifluoromethoxy)benzene
CID 130775478
1-chloro-3-fluoro-4-methyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 164895087
1,3-dichloro-2-[chloro(difluoro)methoxy]-4-methylbenzene
CID 23312569
1-chloro-2-fluoro-4-methyl-3-(trifluoromethyl)benzene
CID 130776855
1,3-dimethyl-2,4-bis(trifluoromethoxy)benzene
CID 173196133
3-chloro-2-(trifluoromethoxy)phenol
CID 67274818
5-chloro-2-fluoro-3-methyl-4-(trifluoromethoxy)pyridine
CID 130951618
ethyl 2-[4-chloro-2-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134653354
1-chloro-2-(difluoromethoxy)-4-methyl-3-(trifluoromethyl)benzene
CID 171004207
2,3-difluoro-5-methyl-4-(trifluoromethoxy)pyridine
CID 130094249

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene (CID 130775479) is 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene is Cc1ccc(Cl)c(OC(F)(F)F)c1F.
What is the InChIKey of 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
The InChIKey is PBRUMKVPEUGAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c1-4-2-3-5(9)7(6(4)10)14-8(11,12)13/h2-3H,1H3.
What are the key properties of 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene?
1-chloro-3-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 1-chloro-3-fluoro-4-methyl-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 130775479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).