(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide

C16H18F3NO2 — CID 95986113

IUPAC(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)[C@@H]1CC=CCC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)15(22,13-9-5-2-6-10-13)11-20-14(21)12-7-3-1-4-8-12/h1-3,5-6,9-10,12,22H,4,7-8,11H2,(H,20,21)/t12-,15-/m1/s1
InChIKeyZTTAXHJEPCJXKZ-IUODEOHRSA-N
MW313.32 g/mol
LogP2.91
Rot. Bonds4

About (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide (PubChem CID 95986113) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
PubChem CID95986113
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)[C@@H]1CC=CCC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)15(22,13-9-5-2-6-10-13)11-20-14(21)12-7-3-1-4-8-12/h1-3,5-6,9-10,12,22H,4,7-8,11H2,(H,20,21)/t12-,15-/m1/s1
InChIKeyZTTAXHJEPCJXKZ-IUODEOHRSA-N
XLogP2.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-[(2S)-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986212
(2S,4S)-2-methyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)piperidine-4-carboxamide
CID 120630295
(1R)-N-[3-[[(1S)-cyclohex-3-ene-1-carbonyl]amino]-2,2-dimethylpropyl]cyclohex-3-ene-1-carboxamide
CID 95621362
(1R)-N-(2-hydroxy-2,2-dithiophen-2-ylethyl)cyclohex-3-ene-1-carboxamide
CID 129356482
1-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxamide
CID 119769244
N-[2-(2,4-difluorophenyl)-2-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 111335363
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 111108754
N'-phenylcyclohex-3-ene-1-carbohydrazide
CID 14323120
(1R)-N-[(2-chlorophenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 9401002
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
N-[(2-methylphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 42916560
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide (CID 95986113) is (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide is O=C(NC[C@@](O)(c1ccccc1)C(F)(F)F)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ZTTAXHJEPCJXKZ-IUODEOHRSA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)15(22,13-9-5-2-6-10-13)11-20-14(21)12-7-3-1-4-8-12/h1-3,5-6,9-10,12,22H,4,7-8,11H2,(H,20,21)/t12-,15-/m1/s1.
What are the key properties of (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 95986113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).