N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide

C16H18F3NO2 — CID 111108754

IUPACN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)c1cccc(C(F)(F)F)c1)C1CC=CCC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)13-8-4-7-12(9-13)14(21)10-20-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11,14,21H,3,5-6,10H2,(H,20,22)
InChIKeyPBVMKRJXTFEJDW-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.21
Rot. Bonds4

About N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide

N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 111108754) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID111108754
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC NameN-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)c1cccc(C(F)(F)F)c1)C1CC=CCC1
InChIInChI=1S/C16H18F3NO2/c17-16(18,19)13-8-4-7-12(9-13)14(21)10-20-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11,14,21H,3,5-6,10H2,(H,20,22)
InChIKeyPBVMKRJXTFEJDW-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
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

N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 71979033
1-cyclopropyl-3-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 111108599
(1R)-N-[(1R)-2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide
CID 51948082
(1R)-N-[(3S)-3-(3-chlorophenyl)-3-hydroxypropyl]cyclohex-3-ene-1-carboxamide
CID 100696828
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-prop-2-ynylurea
CID 111108600
1-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3-(2-methylcyclopropyl)urea
CID 111108610
(1S)-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]cyclohex-3-ene-1-carboxamide
CID 95986113
2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]cyclohexan-1-ol
CID 62358371
(1R)-N-[(2S)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730507
(1S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]cyclohex-3-ene-1-carboxamide
CID 32730513
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-2-propoxyacetamide
CID 111108654
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]cyclohexanecarboxamide
CID 51941928

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide (CID 111108754) is N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide is O=C(NCC(O)c1cccc(C(F)(F)F)c1)C1CC=CCC1.
What is the InChIKey of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is PBVMKRJXTFEJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c17-16(18,19)13-8-4-7-12(9-13)14(21)10-20-15(22)11-5-2-1-3-6-11/h1-2,4,7-9,11,14,21H,3,5-6,10H2,(H,20,22).
What are the key properties of N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide?
N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 313.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 111108754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).