2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine

C12H24F2N2 — CID 84697916

IUPAC2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine
SMILESCC(F)(F)CCN1CCCCCC1CCN
InChIInChI=1S/C12H24F2N2/c1-12(13,14)7-10-16-9-4-2-3-5-11(16)6-8-15/h11H,2-10,15H2,1H3
InChIKeyRJSQGHUYIFUZBQ-UHFFFAOYSA-N
MW234.33 g/mol
LogP2.63
Rot. Bonds5

About 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine

2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine (PubChem CID 84697916) has the molecular formula C12H24F2N2 and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine
PubChem CID84697916
Molecular FormulaC12H24F2N2
Molecular Weight234.33 g/mol
Exact Mass234.19
IUPAC Name2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine
SMILESCC(F)(F)CCN1CCCCCC1CCN
InChIInChI=1S/C12H24F2N2/c1-12(13,14)7-10-16-9-4-2-3-5-11(16)6-8-15/h11H,2-10,15H2,1H3
InChIKeyRJSQGHUYIFUZBQ-UHFFFAOYSA-N
XLogP2.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3,3-difluorobutyl)piperidin-2-yl]ethanamine
CID 84685954
2-[1-(2-fluoroethyl)piperidin-2-yl]ethanamine
CID 80695108
2-[1-(2,2-difluoropropyl)pyrrolidin-2-yl]ethanamine
CID 84664108
2-[1-(3,3-difluorobutyl)piperidin-2-yl]acetonitrile
CID 84681793
[1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanamine
CID 64566095
2-(1-hexylpiperidin-2-yl)ethanamine
CID 63759699
[1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanamine;hydrochloride
CID 119916056
2-[1-[2-(diethylamino)ethyl]piperidin-2-yl]ethanamine
CID 63760471
2-(1-tert-butylazepan-2-yl)ethanamine
CID 84668474
4-[2-(2-hydroxyethyl)piperidin-1-yl]-2-methylbutan-2-ol
CID 79361314
2-[(2S)-1-methylazepan-2-yl]ethanamine;molecular hydrogen
CID 178143502
3-(2-propylpiperidin-1-yl)propan-1-amine
CID 83052825

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine?
The IUPAC name of 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine (CID 84697916) is 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine.
What is the SMILES notation for 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine?
The canonical SMILES for 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine is CC(F)(F)CCN1CCCCCC1CCN.
What is the InChIKey of 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine?
The InChIKey is RJSQGHUYIFUZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2/c1-12(13,14)7-10-16-9-4-2-3-5-11(16)6-8-15/h11H,2-10,15H2,1H3.
What are the key properties of 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine?
2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine has a molecular weight of 234.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluorobutyl)azepan-2-yl]ethanamine is sourced from PubChem (CID 84697916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).