N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine

C13H18F2N2S — CID 103980412

IUPACN-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine
SMILESFC(F)Sc1ccccc1NC1CCCNCC1
InChIInChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2
InChIKeyHIGFQSFKGOCRLG-UHFFFAOYSA-N
MW272.36 g/mol
LogP3.56
Rot. Bonds4

About N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine

N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine (PubChem CID 103980412) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine
PubChem CID103980412
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine
SMILESFC(F)Sc1ccccc1NC1CCCNCC1
InChIInChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2
InChIKeyHIGFQSFKGOCRLG-UHFFFAOYSA-N
XLogP3.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine (CID 103980412) is N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine is FC(F)Sc1ccccc1NC1CCCNCC1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine?
The InChIKey is HIGFQSFKGOCRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2S/c14-13(15)18-12-6-2-1-5-11(12)17-10-4-3-8-16-9-7-10/h1-2,5-6,10,13,16-17H,3-4,7-9H2.
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine?
N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine has a molecular weight of 272.36 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]azepan-4-amine is sourced from PubChem (CID 103980412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).