2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

C12H21F3N2O — CID 113327463

IUPAC2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESNCC1CCCCC1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)6-3-7-17-11(18)10-5-2-1-4-9(10)8-16/h9-10H,1-8,16H2,(H,17,18)
InChIKeyJRNRKJMKGAVRBV-UHFFFAOYSA-N
MW266.31 g/mol
LogP2.21
Rot. Bonds5

About 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide

2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (PubChem CID 113327463) has the molecular formula C12H21F3N2O and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
PubChem CID113327463
Molecular FormulaC12H21F3N2O
Molecular Weight266.31 g/mol
Exact Mass266.16
IUPAC Name2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide
SMILESNCC1CCCCC1C(=O)NCCCC(F)(F)F
InChIInChI=1S/C12H21F3N2O/c13-12(14,15)6-3-7-17-11(18)10-5-2-1-4-9(10)8-16/h9-10H,1-8,16H2,(H,17,18)
InChIKeyJRNRKJMKGAVRBV-UHFFFAOYSA-N
XLogP2.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 52.21
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

2-(aminomethyl)-N-(3,3-dimethylbutyl)cyclopentane-1-carboxamide
CID 115747505
2-(aminomethyl)-N-(5-hydroxypentyl)cyclopentane-1-carboxamide
CID 107317629
3-[[2-(aminomethyl)cyclohexanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66175768
2-(aminomethyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 79363022
2-(aminomethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
CID 106047668
2-(aminomethyl)-N-[4-(cyclopropylamino)-4-oxobutyl]cyclopentane-1-carboxamide
CID 79401536
2-(aminomethyl)-N-(4-hydroxy-2,2-dimethylbutyl)cyclopentane-1-carboxamide
CID 106148063
2-(aminomethyl)-N-[2-(cyclopropylmethoxy)ethyl]cyclohexane-1-carboxamide
CID 114097955
2-(aminomethyl)-N-[2-(methylsulfamoyl)ethyl]cyclopentane-1-carboxamide
CID 114175192
2-[2-[[2-(aminomethyl)cyclohexanecarbonyl]amino]ethoxy]acetic acid
CID 79457580
N-(4,4,4-trifluorobutyl)piperidine-2-carboxamide
CID 81434241
N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide (CID 113327463) is 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is NCC1CCCCC1C(=O)NCCCC(F)(F)F.
What is the InChIKey of 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
The InChIKey is JRNRKJMKGAVRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O/c13-12(14,15)6-3-7-17-11(18)10-5-2-1-4-9(10)8-16/h9-10H,1-8,16H2,(H,17,18).
What are the key properties of 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide?
2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide has a molecular weight of 266.31 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(4,4,4-trifluorobutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 113327463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).