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

C16H18F3NO2 — CID 71796702

IUPACN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)C1CC=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)
InChIKeyZTTAXHJEPCJXKZ-UHFFFAOYSA-N
MW313.32 g/mol
LogP2.91
Rot. Bonds4

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

N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 71796702) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide
PubChem CID71796702
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC NameN-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)C1CC=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)
InChIKeyZTTAXHJEPCJXKZ-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide (CID 71796702) is N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide is O=C(NCC(O)(c1ccccc1)C(F)(F)F)C1CC=CCC1.
What is the InChIKey of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is ZTTAXHJEPCJXKZ-UHFFFAOYSA-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).
What are the key properties of N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide?
N-(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 N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 71796702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).