3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine

C12H23F3N2 — CID 65283826

IUPAC3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCC1(C)CCCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2/c1-11(2)5-3-8-17(9-6-11)10(4-7-16)12(13,14)15/h10H,3-9,16H2,1-2H3
InChIKeyDOAGKWQQOQCPEN-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.78
Rot. Bonds3

About 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine

3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine (PubChem CID 65283826) has the molecular formula C12H23F3N2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine
PubChem CID65283826
Molecular FormulaC12H23F3N2
Molecular Weight252.32 g/mol
Exact Mass252.18
IUPAC Name3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine
SMILESCC1(C)CCCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C12H23F3N2/c1-11(2)5-3-8-17(9-6-11)10(4-7-16)12(13,14)15/h10H,3-9,16H2,1-2H3
InChIKeyDOAGKWQQOQCPEN-UHFFFAOYSA-N
XLogP2.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-amino-1,1,1-trifluoropropan-2-yl)-4-methylazepan-4-ol
CID 107403813
(2R)-2-(azetidin-1-yl)-3,3,3-trifluoropropan-1-amine
CID 86327569
4-(4,4-dimethylpiperidin-1-yl)pentan-1-amine
CID 62932025
1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-3-carboxamide
CID 43753070
2-(4,4-dimethylazepan-1-yl)-2-(1-methylsulfanylcyclobutyl)ethanamine
CID 114269878
2-(3,3-dimethylazetidin-1-yl)-3,3,3-trifluoropropan-1-amine
CID 131101567
methyl 1-(4-amino-1,1,1-trifluorobutan-2-yl)piperidine-4-carboxylate
CID 63382675
[4-(4,4-dimethylazepan-1-yl)-1-propan-2-ylazepan-4-yl]methanamine
CID 65283742
3,3-dimethyl-1-propan-2-ylpiperidine;4,4-dimethyl-1-propan-2-ylpiperidine
CID 165121785
3-(3,4-dimethylpiperazin-1-yl)-4,4,4-trifluorobutan-1-amine
CID 63603154
2-(4,4-dimethylpiperidin-1-yl)-1,1,1-trifluoropentan-3-amine
CID 62935989
3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 65282401

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine (CID 65283826) is 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine is CC1(C)CCCN(C(CCN)C(F)(F)F)CC1.
What is the InChIKey of 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
The InChIKey is DOAGKWQQOQCPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2/c1-11(2)5-3-8-17(9-6-11)10(4-7-16)12(13,14)15/h10H,3-9,16H2,1-2H3.
What are the key properties of 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine?
3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine has a molecular weight of 252.32 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylazepan-1-yl)-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 65283826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).