3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide

C13H23F3N2O — CID 115522320

IUPAC3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NCCCCC(F)(F)F)CC1N
InChIInChI=1S/C13H23F3N2O/c1-9-4-5-10(8-11(9)17)12(19)18-7-3-2-6-13(14,15)16/h9-11H,2-8,17H2,1H3,(H,18,19)
InChIKeyCEYCIHAOVCALRR-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.60
Rot. Bonds5

About 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide

3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide (PubChem CID 115522320) has the molecular formula C13H23F3N2O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
PubChem CID115522320
Molecular FormulaC13H23F3N2O
Molecular Weight280.33 g/mol
Exact Mass280.18
IUPAC Name3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NCCCCC(F)(F)F)CC1N
InChIInChI=1S/C13H23F3N2O/c1-9-4-5-10(8-11(9)17)12(19)18-7-3-2-6-13(14,15)16/h9-11H,2-8,17H2,1H3,(H,18,19)
InChIKeyCEYCIHAOVCALRR-UHFFFAOYSA-N
XLogP2.60
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide
CID 115522321
4-amino-3-methyl-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
CID 115522308
N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611
4-amino-3-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63231231
3-(5,5,5-trifluoropentylcarbamoyl)cyclohexane-1-carboxylic acid
CID 115521714
3-amino-4-methyl-N-(7-methyloctyl)cyclohexane-1-carboxamide
CID 107818268
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62993831
3-amino-4-methyl-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 62781322
5-methyl-N-(5,5,5-trifluoropentyl)piperidine-3-carboxamide
CID 113327649
4-amino-N-butyl-3-methylcyclohexane-1-carboxamide
CID 62782491
3-amino-N-(2-cyclohexyloxyethyl)-4-methylcyclohexane-1-carboxamide
CID 63833458
3-amino-4-methyl-N-(3-methyl-2-propan-2-ylbutyl)cyclohexane-1-carboxamide
CID 102915394

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide?
The IUPAC name of 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide (CID 115522320) is 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide?
The canonical SMILES for 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide is CC1CCC(C(=O)NCCCCC(F)(F)F)CC1N.
What is the InChIKey of 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide?
The InChIKey is CEYCIHAOVCALRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O/c1-9-4-5-10(8-11(9)17)12(19)18-7-3-2-6-13(14,15)16/h9-11H,2-8,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide?
3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide has a molecular weight of 280.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methyl-N-(5,5,5-trifluoropentyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115522320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).