4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol

C17H22F3NO — CID 11012444

IUPAC4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol
SMILESCC(O)(C/C(=N\C1CCCCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,22H,3,6-7,10-12H2,1H3/b21-15+
InChIKeyQLGLFLLTMKWQGY-RCCKNPSSSA-N
MW313.36 g/mol
LogP4.51
Rot. Bonds4

About 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol

4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol (PubChem CID 11012444) has the molecular formula C17H22F3NO and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol.

Molecular Properties

Compound Name4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol
PubChem CID11012444
Molecular FormulaC17H22F3NO
Molecular Weight313.36 g/mol
Exact Mass313.17
IUPAC Name4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol
SMILESCC(O)(C/C(=N\C1CCCCC1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H22F3NO/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,22H,3,6-7,10-12H2,1H3/b21-15+
InChIKeyQLGLFLLTMKWQGY-RCCKNPSSSA-N
XLogP4.51
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3,3-Dimethyl-3,4-dihydroisoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 835158
Butyrophenone, 3-hydroxy-4,4,4-trifluoro-3-trifluoromethyl-, azine
CID 5467793
(4E)-1,1,1-trifluoro-4-phenyl-4-[(E)-[4,4,4-trifluoro-3-hydroxy-1-phenyl-3-(trifluoromethyl)butylidene]hydrazinylidene]-2-(trifluoromethyl)butan-2-ol
CID 5362292
2,2,3,3,4,4,5-Heptafluoro-1-(2-phenyl-2-propan-2-yliminoethyl)-5-(trifluoromethyl)cyclopentan-1-ol
CID 11396509
1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,5-dien-1-ol
CID 68933307
1-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]-4-phenylcyclohexa-2,4-dien-1-ol
CID 68933308
5-(3-Fluorophenyl)-4-(trifluoromethyl)-2,3,4a,7,8,9-hexahydropyrido[3,2-c]azepin-4-ol
CID 123874401
5-(3,4-Diethylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 134425514
5-(4-Ethyl-3-hexylphenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-3-ol
CID 134425817
2-[(2R)-5-(4-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]propan-2-ol
CID 142588463
2-[(2R)-5-(3-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]propan-2-ol
CID 142588525
2-[(2R)-5-(2-fluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]propan-2-ol
CID 142588584

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol?
The IUPAC name of 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol (CID 11012444) is 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol.
What is the SMILES notation for 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol?
The canonical SMILES for 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol is CC(O)(C/C(=N\C1CCCCC1)c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol?
The InChIKey is QLGLFLLTMKWQGY-RCCKNPSSSA-N. The full InChI is InChI=1S/C17H22F3NO/c1-16(22,17(18,19)20)12-15(13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2,4-5,8-9,14,22H,3,6-7,10-12H2,1H3/b21-15+.
What are the key properties of 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol?
4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol has a molecular weight of 313.36 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1,1,1-trifluoro-2-methyl-4-phenylbutan-2-ol is sourced from PubChem (CID 11012444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).