1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine

C11H21F3N2O2S — CID 165476701

IUPAC1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCCCCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O2S/c1-2-3-8-19(17,18)16-6-4-9(11(12,13)14)10(15)5-7-16/h9-10H,2-8,15H2,1H3
InChIKeyOJBKPTWOXAONEW-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.72
Rot. Bonds4

About 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine

1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine (PubChem CID 165476701) has the molecular formula C11H21F3N2O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine.

Molecular Properties

Compound Name1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine
PubChem CID165476701
Molecular FormulaC11H21F3N2O2S
Molecular Weight302.36 g/mol
Exact Mass302.13
IUPAC Name1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine
SMILESCCCCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O2S/c1-2-3-8-19(17,18)16-6-4-9(11(12,13)14)10(15)5-7-16/h9-10H,2-8,15H2,1H3
InChIKeyOJBKPTWOXAONEW-UHFFFAOYSA-N
XLogP1.72
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine
CID 164642459
N-[(4R)-5,5-difluoroazepan-4-yl]ethanesulfonamide
CID 177772462
1-[1-(Difluoromethylsulfonyl)piperidin-3-yl]ethanamine
CID 63855233
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-1,1-difluoromethanesulfonamide
CID 65827926
1-(Difluoromethylsulfonyl)-3-ethylpiperidin-4-amine
CID 81459836
N-[[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]methyl]propan-2-amine
CID 83047024
N-ethyl-1-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-3-yl]ethanamine
CID 83047127
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-4,4,4-trifluorobutane-1-sulfonamide
CID 83047655
4,4,4-trifluoro-N-(3-methylpiperidin-4-yl)butane-1-sulfonamide
CID 83057906
3-Ethyl-1-(4,4,4-trifluorobutylsulfonyl)piperidin-4-amine
CID 83057936
N-[2-(aminomethyl)cyclopentyl]-4,4,4-trifluoro-N-methylbutane-1-sulfonamide
CID 83058656
4,4,4-trifluoro-N-(1-piperidin-3-ylethyl)butane-1-sulfonamide
CID 83058769

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The IUPAC name of 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine (CID 165476701) is 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine.
What is the SMILES notation for 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The canonical SMILES for 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine is CCCCS(=O)(=O)N1CCC(N)C(C(F)(F)F)CC1.
What is the InChIKey of 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
The InChIKey is OJBKPTWOXAONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O2S/c1-2-3-8-19(17,18)16-6-4-9(11(12,13)14)10(15)5-7-16/h9-10H,2-8,15H2,1H3.
What are the key properties of 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine?
1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine has a molecular weight of 302.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-5-(trifluoromethyl)azepan-4-amine is sourced from PubChem (CID 165476701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).