3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine

C12H24F3N3 — CID 114086435

IUPAC3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCCC1CN(C)CCCN1C(CCN)C(F)(F)F
InChIInChI=1S/C12H24F3N3/c1-3-10-9-17(2)7-4-8-18(10)11(5-6-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3
InChIKeyZZTDUDKCLOXYHM-UHFFFAOYSA-N
MW267.34 g/mol
LogP1.68
Rot. Bonds4

About 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine

3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 114086435) has the molecular formula C12H24F3N3 and a molecular weight of 267.34 g/mol. Its IUPAC name is 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID114086435
Molecular FormulaC12H24F3N3
Molecular Weight267.34 g/mol
Exact Mass267.19
IUPAC Name3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCCC1CN(C)CCCN1C(CCN)C(F)(F)F
InChIInChI=1S/C12H24F3N3/c1-3-10-9-17(2)7-4-8-18(10)11(5-6-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3
InChIKeyZZTDUDKCLOXYHM-UHFFFAOYSA-N
XLogP1.68
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-2-(2-ethyl-4-methyl-1,4-diazepan-1-yl)pentan-3-amine
CID 114086705
4,4,4-trifluoro-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-amine
CID 102882879
3-(3,4-dimethylpiperazin-1-yl)-4,4,4-trifluorobutan-1-amine
CID 63603154
3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine
CID 65283826
(2R)-2-ethyl-1,4-di(propan-2-yl)-1,4-diazepane
CID 153291285
ethane;2-ethyl-1-heptan-4-yl-4-methylpiperazine
CID 143280877
2-cyclopropyl-1-(2-ethyl-4-methyl-1,4-diazepan-1-yl)propan-2-amine
CID 114087204
2,6-diethyl-1,4-dimethylpiperazine
CID 21389198
methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
CID 63382675
(2R)-2-ethyl-1-propan-2-ylaziridine
CID 59459524
4-(2-ethylpyrrolidin-1-yl)pentan-1-amine
CID 62437661
(2R)-2-(azetidin-1-yl)-3,3,3-trifluoropropan-1-amine
CID 86327569

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine (CID 114086435) is 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine is CCC1CN(C)CCCN1C(CCN)C(F)(F)F.
What is the InChIKey of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is ZZTDUDKCLOXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3N3/c1-3-10-9-17(2)7-4-8-18(10)11(5-6-16)12(13,14)15/h10-11H,3-9,16H2,1-2H3.
What are the key properties of 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 267.34 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-methyl-1,4-diazepan-1-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 114086435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).