(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide

C13H21F3N2O — CID 94114453

IUPAC(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CC=CCC1)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-18(10-13(14,15)16)9-5-8-17-12(19)11-6-3-2-4-7-11/h2-3,11H,4-10H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyFHCITWHAQIJSDO-LLVKDONJSA-N
MW278.32 g/mol
LogP2.34
Rot. Bonds6

About (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide (PubChem CID 94114453) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
PubChem CID94114453
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
SMILESCN(CCCNC(=O)[C@@H]1CC=CCC1)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-18(10-13(14,15)16)9-5-8-17-12(19)11-6-3-2-4-7-11/h2-3,11H,4-10H2,1H3,(H,17,19)/t11-/m1/s1
InChIKeyFHCITWHAQIJSDO-LLVKDONJSA-N
XLogP2.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide (CID 94114453) is (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide is CN(CCCNC(=O)[C@@H]1CC=CCC1)CC(F)(F)F.
What is the InChIKey of (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is FHCITWHAQIJSDO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-18(10-13(14,15)16)9-5-8-17-12(19)11-6-3-2-4-7-11/h2-3,11H,4-10H2,1H3,(H,17,19)/t11-/m1/s1.
What are the key properties of (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 278.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 94114453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).