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

C13H21F3N2O — CID 51080879

IUPACN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
SMILESCN(CCCNC(=O)C1CCC=CC1)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)
InChIKeyFHCITWHAQIJSDO-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.50
Rot. Bonds6

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

N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide (PubChem CID 51080879) has the molecular formula C13H21F3N2O and a molecular weight of 278.31 g/mol. Its IUPAC name is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
PubChem CID51080879
Molecular FormulaC13H21F3N2O
Molecular Weight278.31 g/mol
Exact Mass278.16
IUPAC NameN-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide
SMILESCN(CCCNC(=O)C1CCC=CC1)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)
InChIKeyFHCITWHAQIJSDO-UHFFFAOYSA-N
XLogP2.50
TPSA32.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity316

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methylarachidonoyl-(2'-fluoroethyl)amide
CID 5283437
2-[(1R)-cyclopent-2-en-1-yl]-N-ethyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97864631
N-(2-fluoroethyl)-2-methylicosa-5,8,11,14-tetraenamide
CID 3318
N-(3,7-dimethyloct-6-enyl)-2,2,2-trifluoroacetamide
CID 12523880
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
(1S,2S)-1-Trifluoroacetamido-2-(4-methyl-piperidino)carbonyl-4-cyclohexene
CID 57180950
(2S)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-N,2-dimethyl-N-piperidin-4-ylpropanamide
CID 70870290
4-amino-N-methyl-N-[(Z)-5-(trifluoromethyl)hept-3-en-2-yl]cyclohex-3-ene-1-carboxamide
CID 70892520
4-amino-N-[(Z,4S)-4-(trifluoromethyl)hex-2-enyl]cyclohex-3-ene-1-carboxamide
CID 70974417
2-(3-aminopropyl)-N-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]pent-4-enamide
CID 89073749
N-[[(1R,4R)-4-(2-amino-2-oxoethyl)cyclopent-2-en-1-yl]methyl]-2,2,2-trifluoroacetamide
CID 89472517
(4E,6Z)-N-(3-amino-2,2-difluoropropyl)-4,8-dimethylnona-4,6,8-trienamide
CID 130374426

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide (CID 51080879) is N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide is CN(CCCNC(=O)C1CCC=CC1)CC(F)(F)F.
What is the InChIKey of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is FHCITWHAQIJSDO-UHFFFAOYSA-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).
What are the key properties of N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide?
N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 51080879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).