1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine

C15H30F2N2O2S — CID 126836462

IUPAC1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine
SMILESCCC(F)(F)C(C)(C)CS(=O)(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C15H30F2N2O2S/c1-6-15(16,17)14(2,3)12-22(20,21)19-10-7-8-13(9-11-19)18(4)5/h13H,6-12H2,1-5H3
InChIKeyOHHMCFKNQUIGFM-UHFFFAOYSA-N
MW340.48 g/mol
LogP2.80
Rot. Bonds6

About 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine

1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine (PubChem CID 126836462) has the molecular formula C15H30F2N2O2S and a molecular weight of 340.48 g/mol. Its IUPAC name is 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine
PubChem CID126836462
Molecular FormulaC15H30F2N2O2S
Molecular Weight340.48 g/mol
Exact Mass340.20
IUPAC Name1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine
SMILESCCC(F)(F)C(C)(C)CS(=O)(=O)N1CCCC(N(C)C)CC1
InChIInChI=1S/C15H30F2N2O2S/c1-6-15(16,17)14(2,3)12-22(20,21)19-10-7-8-13(9-11-19)18(4)5/h13H,6-12H2,1-5H3
InChIKeyOHHMCFKNQUIGFM-UHFFFAOYSA-N
XLogP2.80
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
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
9-Methyl-3-[(3,3,3-trifluoropropyl)sulfonyl]-3,9-diazaspiro[5.6]dodecane
CID 56744657
1-(Butane-1-sulfonyl)-5-(trifluoromethyl)azepan-4-amine
CID 165476701
1-(Ethanesulfonyl)-5-(trifluoromethyl)azepan-4-amine
CID 165487441
1-(Propane-2-sulfonyl)-5-(trifluoromethyl)azepan-4-amine
CID 165487442
1-(Propane-1-sulfonyl)-5-(trifluoromethyl)azepan-4-amine
CID 165848440
1-(4,4-Dimethylpentan-2-yl)-4-ethylsulfonyl-1,4-diazepane
CID 176753401

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine?
The IUPAC name of 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine (CID 126836462) is 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine.
What is the SMILES notation for 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine?
The canonical SMILES for 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine is CCC(F)(F)C(C)(C)CS(=O)(=O)N1CCCC(N(C)C)CC1.
What is the InChIKey of 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine?
The InChIKey is OHHMCFKNQUIGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F2N2O2S/c1-6-15(16,17)14(2,3)12-22(20,21)19-10-7-8-13(9-11-19)18(4)5/h13H,6-12H2,1-5H3.
What are the key properties of 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine?
1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine has a molecular weight of 340.48 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoro-2,2-dimethylpentyl)sulfonyl-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 126836462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).