(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one

C17H10Cl2F6O2 — CID 122213441

IUPAC(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10Cl2F6O2/c18-12-5-11(6-13(19)7-12)15(27,17(23,24)25)8-14(26)9-1-3-10(4-2-9)16(20,21)22/h1-7,27H,8H2/t15-/m0/s1
InChIKeyYUEREJRIOCRMKI-HNNXBMFYSA-N
MW431.16 g/mol
LogP6.04
Rot. Bonds4

About (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one

(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 122213441) has the molecular formula C17H10Cl2F6O2 and a molecular weight of 431.16 g/mol. Its IUPAC name is (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID122213441
Molecular FormulaC17H10Cl2F6O2
Molecular Weight431.16 g/mol
Exact Mass430.00
IUPAC Name(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H10Cl2F6O2/c18-12-5-11(6-13(19)7-12)15(27,17(23,24)25)8-14(26)9-1-3-10(4-2-9)16(20,21)22/h1-7,27H,8H2/t15-/m0/s1
InChIKeyYUEREJRIOCRMKI-HNNXBMFYSA-N
XLogP6.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.16
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one (CID 122213441) is (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one is O=C(C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is YUEREJRIOCRMKI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H10Cl2F6O2/c18-12-5-11(6-13(19)7-12)15(27,17(23,24)25)8-14(26)9-1-3-10(4-2-9)16(20,21)22/h1-7,27H,8H2/t15-/m0/s1.
What are the key properties of (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one?
(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 431.16 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 122213441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).