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

C13H17ClF2N2S — CID 18552964

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.FC(F)Sc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C13H16F2N2S.ClH/c14-13(15)18-11-7-5-10(6-8-11)17-12-4-2-1-3-9-16-12;/h5-8,13H,1-4,9H2,(H,16,17);1H
InChIKeyQHVHKKWNZNWMSI-UHFFFAOYSA-N
MW306.81 g/mol
LogP4.81
Rot. Bonds3

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

N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 18552964) has the molecular formula C13H17ClF2N2S and a molecular weight of 306.81 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID18552964
Molecular FormulaC13H17ClF2N2S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCl.FC(F)Sc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C13H16F2N2S.ClH/c14-13(15)18-11-7-5-10(6-8-11)17-12-4-2-1-3-9-16-12;/h5-8,13H,1-4,9H2,(H,16,17);1H
InChIKeyQHVHKKWNZNWMSI-UHFFFAOYSA-N
XLogP4.81
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 18552964) is N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is Cl.FC(F)Sc1ccc(NC2=NCCCCC2)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is QHVHKKWNZNWMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2S.ClH/c14-13(15)18-11-7-5-10(6-8-11)17-12-4-2-1-3-9-16-12;/h5-8,13H,1-4,9H2,(H,16,17);1H.
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 306.81 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 18552964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).