5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine

C12H24F3N3 — CID 43253140

IUPAC5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c13-12(14,15)11-18-8-4-7-17(9-10-18)6-3-1-2-5-16/h1-11,16H2
InChIKeyFQBYUMKYGMTOOR-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.69
Rot. Bonds6

About 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine

5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine (PubChem CID 43253140) has the molecular formula C12H24F3N3 and a molecular weight of 267.34 g/mol. Its IUPAC name is 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine
PubChem CID43253140
Molecular FormulaC12H24F3N3
Molecular Weight267.34 g/mol
Exact Mass267.19
IUPAC Name5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine
SMILESNCCCCCN1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H24F3N3/c13-12(14,15)11-18-8-4-7-17(9-10-18)6-3-1-2-5-16/h1-11,16H2
InChIKeyFQBYUMKYGMTOOR-UHFFFAOYSA-N
XLogP1.69
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(azetidin-1-yl)hexan-1-amine
CID 18952651
9-piperidin-1-ylnonan-1-amine
CID 123762077
7-(azepan-1-yl)heptan-1-amine
CID 28597448
4-(4-nonyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252867
2-[4-(5-aminopentyl)-1,4-diazepan-1-yl]ethanol
CID 43253174
1-propyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane
CID 176694162
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
1-(3-bromopropyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 62968303
3-amino-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 119844331
1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 107334920
5-[4-(3-ethoxypropyl)-1,4-diazepan-1-yl]pentan-1-amine
CID 65176193
[1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]cyclobutyl]methanamine
CID 81170703

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The IUPAC name of 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine (CID 43253140) is 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine.
What is the SMILES notation for 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The canonical SMILES for 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine is NCCCCCN1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine?
The InChIKey is FQBYUMKYGMTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3/c13-12(14,15)11-18-8-4-7-17(9-10-18)6-3-1-2-5-16/h1-11,16H2.
What are the key properties of 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine?
5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine has a molecular weight of 267.34 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pentan-1-amine is sourced from PubChem (CID 43253140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).