1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone

C10H8ClF3O2 — CID 118827634

IUPAC1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(Cl)ccc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(11)9(16-2)8(6)10(12,13)14/h3-4H,1-2H3
InChIKeyOSHQDFLNHGQIOU-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.57
Rot. Bonds2

About 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone

1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 118827634) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
PubChem CID118827634
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
SMILESCOc1c(Cl)ccc(C(C)=O)c1C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(11)9(16-2)8(6)10(12,13)14/h3-4H,1-2H3
InChIKeyOSHQDFLNHGQIOU-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
1-(4-chloro-2,3-dimethoxyphenyl)ethanone
CID 84680566
4-acetyl-2-methoxy-3-(trifluoromethyl)benzonitrile
CID 171031263
1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 118999965
methyl 2-(3,6-dichloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132525
4-acetyl-3-methoxy-2-(trifluoromethyl)benzonitrile
CID 171031260
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
1-[2-methoxy-4-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171026183
1-[3-ethyl-4-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171033843
1-[3,6-dichloro-2-(trifluoromethyl)phenyl]ethanone
CID 131524733
4-chloro-3-methoxy-2-(2,2,2-trifluoroethyl)benzoic acid
CID 70129803
1-[4-amino-3-(difluoromethoxy)-2-(trifluoromethyl)phenyl]ethanone
CID 171028256

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone (CID 118827634) is 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone is COc1c(Cl)ccc(C(C)=O)c1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is OSHQDFLNHGQIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(11)9(16-2)8(6)10(12,13)14/h3-4H,1-2H3.
What are the key properties of 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone?
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 252.62 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118827634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).