2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine

C13H25F3N2 — CID 79051089

IUPAC2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine
SMILESCC(C)(C(N)CCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C13H25F3N2/c1-12(2,11(17)7-8-13(14,15)16)18-9-5-3-4-6-10-18/h11H,3-10,17H2,1-2H3
InChIKeyBKOHXZQNLKMBJU-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.31
Rot. Bonds4

About 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine

2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine (PubChem CID 79051089) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine
PubChem CID79051089
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine
SMILESCC(C)(C(N)CCC(F)(F)F)N1CCCCCC1
InChIInChI=1S/C13H25F3N2/c1-12(2,11(17)7-8-13(14,15)16)18-9-5-3-4-6-10-18/h11H,3-10,17H2,1-2H3
InChIKeyBKOHXZQNLKMBJU-UHFFFAOYSA-N
XLogP3.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-(1,1,1,6,6,6-hexafluoro-3-methylhexan-3-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 117841106
1-(2,2,2-Trifluoroethyl)azepan-3-amine
CID 139698930
(7S)-1-(2,2-difluoroethyl)-7-ethyl-1,4-diazepane
CID 142800310
(4R)-1-tert-butyl-4-(2,2-difluoroethyl)azepan-4-amine
CID 155184112
(4R)-4-(2,2-difluoroethyl)-1-methylazepan-4-amine
CID 155204122
(4R)-4-(2,2-difluoroethyl)-1-propan-2-ylazepan-4-amine
CID 156483012
(4R)-4-(2,2-difluoroethyl)-1-hexan-2-ylazepan-4-amine
CID 156483013
4,4-Difluoro-1-(3-methylhexan-3-yl)piperidin-3-amine
CID 167126951
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
CID 167295224
1-(2,2-Difluoroethyl)-5-methylazepan-4-amine
CID 169135404
(4R)-4-(2,2-difluoroethyl)-1-pentan-2-ylazepan-4-amine
CID 170022719
1,7-Ditert-butyl-5-(difluoromethyl)-1,4-diazepane
CID 172103534

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine?
The IUPAC name of 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine (CID 79051089) is 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine is CC(C)(C(N)CCC(F)(F)F)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine?
The InChIKey is BKOHXZQNLKMBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-12(2,11(17)7-8-13(14,15)16)18-9-5-3-4-6-10-18/h11H,3-10,17H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine?
2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine has a molecular weight of 266.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6,6,6-trifluoro-2-methylhexan-3-amine is sourced from PubChem (CID 79051089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).