N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H16F2N2S — CID 79508321

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)Sc1ccccc1NC1=NCCCCC1
InChIInChI=1S/C13H16F2N2S/c14-13(15)18-11-7-4-3-6-10(11)17-12-8-2-1-5-9-16-12/h3-4,6-7,13H,1-2,5,8-9H2,(H,16,17)
InChIKeyFSEXVEKFFJEKDB-UHFFFAOYSA-N
MW270.35 g/mol
LogP4.39
Rot. Bonds3

About N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508321) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508321
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)Sc1ccccc1NC1=NCCCCC1
InChIInChI=1S/C13H16F2N2S/c14-13(15)18-11-7-4-3-6-10(11)17-12-8-2-1-5-9-16-12/h3-4,6-7,13H,1-2,5,8-9H2,(H,16,17)
InChIKeyFSEXVEKFFJEKDB-UHFFFAOYSA-N
XLogP4.39
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508321) is N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)Sc1ccccc1NC1=NCCCCC1.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is FSEXVEKFFJEKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S/c14-13(15)18-11-7-4-3-6-10(11)17-12-8-2-1-5-9-16-12/h3-4,6-7,13H,1-2,5,8-9H2,(H,16,17).
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 270.35 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).