4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine

C12H24F3N3 — CID 65378428

IUPAC4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCCCN1CCCC(CN)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c1-2-6-18-7-3-4-11(9-16,5-8-18)17-10-12(13,14)15/h17H,2-10,16H2,1H3
InChIKeyQWOBIJVYRXQPGV-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.73
Rot. Bonds5

About 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine

4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine (PubChem CID 65378428) has the molecular formula C12H24F3N3 and a molecular weight of 267.34 g/mol. Its IUPAC name is 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine.

Molecular Properties

Compound Name4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
PubChem CID65378428
Molecular FormulaC12H24F3N3
Molecular Weight267.34 g/mol
Exact Mass267.19
IUPAC Name4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine
SMILESCCCN1CCCC(CN)(NCC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c1-2-6-18-7-3-4-11(9-16,5-8-18)17-10-12(13,14)15/h17H,2-10,16H2,1H3
InChIKeyQWOBIJVYRXQPGV-UHFFFAOYSA-N
XLogP1.73
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 99600173
2-N-(1,1,1,6,6,6-hexafluoro-3-methylhexan-3-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 117841106
(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
(3R,4S)-4-fluoro-N,1,4-trimethylazepan-3-amine
CID 167295224
1-Tert-butyl-6,6-difluoro-1,4-diazepane
CID 167376074
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 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The IUPAC name of 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine (CID 65378428) is 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine.
What is the SMILES notation for 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The canonical SMILES for 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine is CCCN1CCCC(CN)(NCC(F)(F)F)CC1.
What is the InChIKey of 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
The InChIKey is QWOBIJVYRXQPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3/c1-2-6-18-7-3-4-11(9-16,5-8-18)17-10-12(13,14)15/h17H,2-10,16H2,1H3.
What are the key properties of 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine?
4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine has a molecular weight of 267.34 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-propyl-N-(2,2,2-trifluoroethyl)azepan-4-amine is sourced from PubChem (CID 65378428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).