3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one

C17H12Cl2F4O2 — CID 87552341

IUPAC3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one
SMILESCc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F4O2/c1-9-2-3-10(4-14(9)20)15(24)8-16(25,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3
InChIKeyCOJURAFSUDMIGO-UHFFFAOYSA-N
MW395.18 g/mol
LogP5.46
Rot. Bonds4

About 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one

3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one (PubChem CID 87552341) has the molecular formula C17H12Cl2F4O2 and a molecular weight of 395.18 g/mol. Its IUPAC name is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one.

Molecular Properties

Compound Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one
PubChem CID87552341
Molecular FormulaC17H12Cl2F4O2
Molecular Weight395.18 g/mol
Exact Mass394.02
IUPAC Name3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one
SMILESCc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F
InChIInChI=1S/C17H12Cl2F4O2/c1-9-2-3-10(4-14(9)20)15(24)8-16(25,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3
InChIKeyCOJURAFSUDMIGO-UHFFFAOYSA-N
XLogP5.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.18
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-(3-methylphenyl)butan-1-one
CID 167432310
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
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
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-(4-methylnaphthalen-1-yl)butan-1-one
CID 68520250
1-(6-bromo-3-pyridinyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxybutan-1-one
CID 86642185
(3R)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[(1Z)-1-methoxyimino-2,3-dihydroinden-5-yl]butan-1-one
CID 56948559
1-(4-bromo-3-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-sulfanylbutan-1-one
CID 89444584
2-(2,5-dichlorophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 65317110
1-(4-chlorophenyl)-4,4,4-trifluoro-3-hydroxy-3-methylbutan-1-one
CID 11076394
[4-[3-chloro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 166225701
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one?
The IUPAC name of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one (CID 87552341) is 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one.
What is the SMILES notation for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one?
The canonical SMILES for 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one is Cc1ccc(C(=O)CC(O)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1F.
What is the InChIKey of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one?
The InChIKey is COJURAFSUDMIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F4O2/c1-9-2-3-10(4-14(9)20)15(24)8-16(25,17(21,22)23)11-5-12(18)7-13(19)6-11/h2-7,25H,8H2,1H3.
What are the key properties of 3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one?
3-(3,5-dichlorophenyl)-4,4,4-trifluoro-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one has a molecular weight of 395.18 g/mol, XLogP of 5.46, 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-1-(3-fluoro-4-methylphenyl)-3-hydroxybutan-1-one is sourced from PubChem (CID 87552341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).