3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

C16H15F2NS — CID 103314455

IUPAC3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFc1ccc(SC2CCc3ccccc3NC2)cc1F
InChIInChI=1S/C16H15F2NS/c17-14-8-7-12(9-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyZIENTLKMIZKLJN-UHFFFAOYSA-N
MW291.37 g/mol
LogP4.48
Rot. Bonds2

About 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine

3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (PubChem CID 103314455) has the molecular formula C16H15F2NS and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
PubChem CID103314455
Molecular FormulaC16H15F2NS
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine
SMILESFc1ccc(SC2CCc3ccccc3NC2)cc1F
InChIInChI=1S/C16H15F2NS/c17-14-8-7-12(9-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2
InChIKeyZIENTLKMIZKLJN-UHFFFAOYSA-N
XLogP4.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The IUPAC name of 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine (CID 103314455) is 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine.
What is the SMILES notation for 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The canonical SMILES for 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is Fc1ccc(SC2CCc3ccccc3NC2)cc1F.
What is the InChIKey of 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
The InChIKey is ZIENTLKMIZKLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NS/c17-14-8-7-12(9-15(14)18)20-13-6-5-11-3-1-2-4-16(11)19-10-13/h1-4,7-9,13,19H,5-6,10H2.
What are the key properties of 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine?
3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine has a molecular weight of 291.37 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)sulfanyl-2,3,4,5-tetrahydro-1H-1-benzazepine is sourced from PubChem (CID 103314455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).