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

C23H18F3NO2 — CID 2842607

IUPAC4,4,4-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
InChIKeyCSDSBLBTTNEXLM-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.35
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one (PubChem CID 2842607) has the molecular formula C23H18F3NO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
PubChem CID2842607
Molecular FormulaC23H18F3NO2
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name4,4,4-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
InChIKeyCSDSBLBTTNEXLM-UHFFFAOYSA-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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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10017976
9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10022216
1,2,3-Trimethyl-1H-indole-5-carboxylic acid
CID 609042
1-benzyl-2,3-dimethyl-1H-indole-7-carboxylic acid
CID 44564825
3-Cyclohexyl-1-methyl-2-phenyl-indole-6-carboxylic acid
CID 514257
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
9-(3-fluorobenzyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10019079
9-(4-fluorobenzyl)-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
CID 10064783
9-(2-methylbenzyl)-8-(prop-1-en-2-yl)-2,3,4,9-tetrahydro-1H-fluorene
CID 10426344
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
4-[3-(2,6-Difluorobenzoyl)indol-1-yl]benzoic acid
CID 118141954

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one (CID 2842607) is 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The canonical SMILES for 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 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
The InChIKey is CSDSBLBTTNEXLM-UHFFFAOYSA-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.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one?
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 4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 2842607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).