3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one

C17H13Cl2F3O2 — CID 167432310

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
SMILESCc1cccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O2/c1-10-3-2-4-11(5-10)15(23)9-16(24,17(20,21)22)12-6-13(18)8-14(19)7-12/h2-8,24H,9H2,1H3
InChIKeyASSSDOCUTGCNNP-UHFFFAOYSA-N
MW377.19 g/mol
LogP5.32
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one (PubChem CID 167432310) has the molecular formula C17H13Cl2F3O2 and a molecular weight of 377.19 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
PubChem CID167432310
Molecular FormulaC17H13Cl2F3O2
Molecular Weight377.19 g/mol
Exact Mass376.02
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one
SMILESCc1cccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c1
InChIInChI=1S/C17H13Cl2F3O2/c1-10-3-2-4-11(5-10)15(23)9-16(24,17(20,21)22)12-6-13(18)8-14(19)7-12/h2-8,24H,9H2,1H3
InChIKeyASSSDOCUTGCNNP-UHFFFAOYSA-N
XLogP5.32
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.19
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
cesium 4-[3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutanoyl]-2-methylbenzoate
CID 164702634
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
CID 68520250
lithium;1-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
CID 157249126
2-[dichloro(fluoro)methyl]sulfanyl-1-(3-methylphenyl)ethanone
CID 14144959
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
4,4,5,5,6,6,6-heptafluoro-1-(3-methylphenyl)hexane-1,3-dione
CID 59099384
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one
CID 89444584
lithium;1-(4-bromonaphthalen-1-yl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one;di(propan-2-yl)azanide
CID 159308915
1-(3-methylphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]ethanone
CID 60892938
3-methylbenzoic acid
CID 7418

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one (CID 167432310) is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one is Cc1cccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)c1.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one?
The InChIKey is ASSSDOCUTGCNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3O2/c1-10-3-2-4-11(5-10)15(23)9-16(24,17(20,21)22)12-6-13(18)8-14(19)7-12/h2-8,24H,9H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one?
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one has a molecular weight of 377.19 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(3-methylphenyl)butan-1-one is sourced from PubChem (CID 167432310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).