(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one

C23H18F3NO2 — CID 1068483

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
SMILESCn1c2ccccc2c2cc([C@@](O)(CC(=O)c3ccccc3)C(F)(F)F)ccc21
InChIInChI=1S/C23H18F3NO2/c1-27-19-10-6-5-9-17(19)18-13-16(11-12-20(18)27)22(29,23(24,25)26)14-21(28)15-7-3-2-4-8-15/h2-13,29H,14H2,1H3/t22-/m0/s1
InChIKeyCSDSBLBTTNEXLM-QFIPXVFZSA-N
MW397.40 g/mol
LogP5.35
Rot. Bonds4

About (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one

(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one (PubChem CID 1068483) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
PubChem CID1068483
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
SMILESCn1c2ccccc2c2cc([C@@](O)(CC(=O)c3ccccc3)C(F)(F)F)ccc21
InChIInChI=1S/C23H18F3NO2/c1-27-19-10-6-5-9-17(19)18-13-16(11-12-20(18)27)22(29,23(24,25)26)14-21(28)15-7-3-2-4-8-15/h2-13,29H,14H2,1H3/t22-/m0/s1
InChIKeyCSDSBLBTTNEXLM-QFIPXVFZSA-N
XLogP5.35
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one (CID 1068483) is (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one is Cn1c2ccccc2c2cc([C@@](O)(CC(=O)c3ccccc3)C(F)(F)F)ccc21.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The InChIKey is CSDSBLBTTNEXLM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18F3NO2/c1-27-19-10-6-5-9-17(19)18-13-16(11-12-20(18)27)22(29,23(24,25)26)14-21(28)15-7-3-2-4-8-15/h2-13,29H,14H2,1H3/t22-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one has a molecular weight of 397.40 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 1068483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).