1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one

C11H10ClF3O2 — CID 62620064

IUPAC1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyNUFFWNVPDQJBKX-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.41
Rot. Bonds4

About 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one

1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one (PubChem CID 62620064) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
PubChem CID62620064
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
SMILESCOc1ccc(Cl)cc1CC(=O)CC(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyNUFFWNVPDQJBKX-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 116588481
1-(5-bromo-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one
CID 54971223
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxyphenyl)propan-2-one
CID 62620437
4-(5-chloro-2-methoxyphenyl)-3,3-difluorobutanoic acid
CID 116839842
1-(5-chloro-2-methoxyphenyl)-3-(3-chlorophenyl)propan-2-one
CID 62620945
1-(5-chloro-2-methoxyphenyl)undecan-2-one
CID 114968573
1-(5-chloro-2-methoxyphenyl)-3,3-dimethylpentan-2-one
CID 114968655
1-(4-chloro-2-fluorophenyl)-2-(5-chloro-2-methoxyphenyl)ethanone
CID 63081738
2-[(5-chloro-2-methoxyphenyl)methyl]-3-ethoxy-2-fluoro-3-oxopropanoic acid
CID 69019894
1-(5-chloro-2-methoxyphenyl)-3-(3,4-diaminophenyl)propan-2-one
CID 165039286
2-(5-chloro-2-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 15907736
1-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)sulfanylpropan-2-one
CID 66086002

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one (CID 62620064) is 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one is COc1ccc(Cl)cc1CC(=O)CC(F)(F)F.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
The InChIKey is NUFFWNVPDQJBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-17-10-3-2-8(12)4-7(10)5-9(16)6-11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one?
1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one has a molecular weight of 266.65 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4,4,4-trifluorobutan-2-one is sourced from PubChem (CID 62620064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).