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

C10H8ClF3O2 — CID 118999965

IUPAC1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(16-2)8(9(6)11)10(12,13)14/h3-4H,1-2H3
InChIKeyGFWREQTXJOYYSC-UHFFFAOYSA-N
MW252.62 g/mol
LogP3.57
Rot. Bonds2

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

1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 118999965) has the molecular formula C10H8ClF3O2 and a molecular weight of 252.62 g/mol. Its IUPAC name is 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
PubChem CID118999965
Molecular FormulaC10H8ClF3O2
Molecular Weight252.62 g/mol
Exact Mass252.02
IUPAC Name1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccc(C(C)=O)c(Cl)c1C(F)(F)F
InChIInChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(16-2)8(9(6)11)10(12,13)14/h3-4H,1-2H3
InChIKeyGFWREQTXJOYYSC-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-[2-bromo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 171008290
1-[2-iodo-4-methoxy-3-(trifluoromethyl)phenyl]ethanone
CID 131309518
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
1-[5-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131526444
1-[3-ethyl-4-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171033843
1-[4-chloro-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 118827634
1-[3-chloro-4-ethoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171007428
1-(3-chloro-4-methoxy-2-methylphenyl)ethanone
CID 171007729
1-[6-iodo-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 131309529
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
1-[6-methoxy-3-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 170996815
1-(2-amino-3-chloro-4-methoxyphenyl)ethanone;ethane
CID 143401300

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone (CID 118999965) is 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone is COc1ccc(C(C)=O)c(Cl)c1C(F)(F)F.
What is the InChIKey of 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GFWREQTXJOYYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3O2/c1-5(15)6-3-4-7(16-2)8(9(6)11)10(12,13)14/h3-4H,1-2H3.
What are the key properties of 1-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone?
1-[2-chloro-4-methoxy-3-(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-[2-chloro-4-methoxy-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118999965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).