N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine

C12H23F3N2 — CID 113327737

IUPACN-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine
SMILESFC(F)(F)CCCCNCC1CCCCCN1
InChIInChI=1S/C12H23F3N2/c13-12(14,15)7-3-5-8-16-10-11-6-2-1-4-9-17-11/h11,16-17H,1-10H2
InChIKeySTHLPOVLVGQHCZ-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.84
Rot. Bonds6

About N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine

N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine (PubChem CID 113327737) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine
PubChem CID113327737
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC NameN-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine
SMILESFC(F)(F)CCCCNCC1CCCCCN1
InChIInChI=1S/C12H23F3N2/c13-12(14,15)7-3-5-8-16-10-11-6-2-1-4-9-17-11/h11,16-17H,1-10H2
InChIKeySTHLPOVLVGQHCZ-UHFFFAOYSA-N
XLogP2.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.84
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

N'-fluoro-N-(piperidin-2-ylmethyl)butane-1,4-diamine
CID 174304939
N-(azepan-2-ylmethyl)octan-1-amine
CID 115568709
3-(piperidin-2-ylmethylamino)propan-1-ol
CID 106633028
2-cyclohexyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106633611
4-methoxy-N-(piperidin-2-ylmethyl)butan-1-amine
CID 106633816
5-methyl-N-(piperidin-2-ylmethyl)hexan-1-amine
CID 115325988
N-(cyclohexylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115486702
5-(pyrrolidin-2-ylmethylamino)pentan-1-ol
CID 107316712
N-(pyrrolidin-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)ethanamine
CID 106638477
4,4,4-trifluoro-N-(1-piperidin-2-ylpropan-2-yl)butan-1-amine
CID 115516388
N-(azepan-2-ylmethyl)-2,2-difluoroethanamine
CID 115407441
2-(4-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106632818

Frequently Asked Questions

What is the IUPAC name of N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine (CID 113327737) is N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine is FC(F)(F)CCCCNCC1CCCCCN1.
What is the InChIKey of N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine?
The InChIKey is STHLPOVLVGQHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c13-12(14,15)7-3-5-8-16-10-11-6-2-1-4-9-17-11/h11,16-17H,1-10H2.
What are the key properties of N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine?
N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine has a molecular weight of 252.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-2-ylmethyl)-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 113327737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).