(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one

C16H12BrF3O2 — CID 154717090

IUPAC(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one
SMILESO=C(C[C@](O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3O2/c17-13-8-6-11(7-9-13)14(21)10-15(22,16(18,19)20)12-4-2-1-3-5-12/h1-9,22H,10H2/t15-/m0/s1
InChIKeyNDHDPXVCIMSFNB-HNNXBMFYSA-N
MW373.17 g/mol
LogP4.47
Rot. Bonds4

About (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one

(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one (PubChem CID 154717090) has the molecular formula C16H12BrF3O2 and a molecular weight of 373.17 g/mol. Its IUPAC name is (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one
PubChem CID154717090
Molecular FormulaC16H12BrF3O2
Molecular Weight373.17 g/mol
Exact Mass372.00
IUPAC Name(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one
SMILESO=C(C[C@](O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C16H12BrF3O2/c17-13-8-6-11(7-9-13)14(21)10-15(22,16(18,19)20)12-4-2-1-3-5-12/h1-9,22H,10H2/t15-/m0/s1
InChIKeyNDHDPXVCIMSFNB-HNNXBMFYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one?
The IUPAC name of (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one (CID 154717090) is (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one.
What is the SMILES notation for (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one?
The canonical SMILES for (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one is O=C(C[C@](O)(c1ccccc1)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one?
The InChIKey is NDHDPXVCIMSFNB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H12BrF3O2/c17-13-8-6-11(7-9-13)14(21)10-15(22,16(18,19)20)12-4-2-1-3-5-12/h1-9,22H,10H2/t15-/m0/s1.
What are the key properties of (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one?
(3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one has a molecular weight of 373.17 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-bromophenyl)-4,4,4-trifluoro-3-hydroxy-3-phenylbutan-1-one is sourced from PubChem (CID 154717090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).