1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one

C12H12ClF3O2 — CID 66277629

IUPAC1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
SMILESCC(OC(C)C(F)(F)F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClF3O2/c1-7(18-8(2)12(14,15)16)11(17)9-4-3-5-10(13)6-9/h3-8H,1-2H3
InChIKeyWFLSKLZOFZKVKC-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.88
Rot. Bonds4

About 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one

1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one (PubChem CID 66277629) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
PubChem CID66277629
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
SMILESCC(OC(C)C(F)(F)F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C12H12ClF3O2/c1-7(18-8(2)12(14,15)16)11(17)9-4-3-5-10(13)6-9/h3-8H,1-2H3
InChIKeyWFLSKLZOFZKVKC-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
CID 82787950
1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
(2R)-2-[tert-butyl(methyl)amino]-1-(3-chlorophenyl)propan-1-one
CID 102183228
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 2,4-dihydroxybenzoate
CID 41476323
1-(3-chlorophenyl)ethanone;1-(3-chlorophenyl)-2-methylpropan-1-one
CID 157068093
CID 87798938
CID 87798938
1-(3-chlorophenyl)-2-(4-methylsulfanylphenoxy)propan-1-one
CID 63649694
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 16572954
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one (CID 66277629) is 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one is CC(OC(C)C(F)(F)F)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
The InChIKey is WFLSKLZOFZKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-7(18-8(2)12(14,15)16)11(17)9-4-3-5-10(13)6-9/h3-8H,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one?
1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one has a molecular weight of 280.67 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one is sourced from PubChem (CID 66277629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).