1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine

C15H13F2NS — CID 130247353

IUPAC1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine
SMILESC/C(=N\c1ccccc1Sc1ccccc1)C(F)F
InChIInChI=1S/C15H13F2NS/c1-11(15(16)17)18-13-9-5-6-10-14(13)19-12-7-3-2-4-8-12/h2-10,15H,1H3/b18-11+
InChIKeyHJJKRRVQPFDYJR-WOJGMQOQSA-N
MW277.34 g/mol
LogP5.20
Rot. Bonds4

About 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine

1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine (PubChem CID 130247353) has the molecular formula C15H13F2NS and a molecular weight of 277.34 g/mol. Its IUPAC name is 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine.

Molecular Properties

Compound Name1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine
PubChem CID130247353
Molecular FormulaC15H13F2NS
Molecular Weight277.34 g/mol
Exact Mass277.07
IUPAC Name1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine
SMILESC/C(=N\c1ccccc1Sc1ccccc1)C(F)F
InChIInChI=1S/C15H13F2NS/c1-11(15(16)17)18-13-9-5-6-10-14(13)19-12-7-3-2-4-8-12/h2-10,15H,1H3/b18-11+
InChIKeyHJJKRRVQPFDYJR-WOJGMQOQSA-N
XLogP5.20
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.34
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine?
The IUPAC name of 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine (CID 130247353) is 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine.
What is the SMILES notation for 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine?
The canonical SMILES for 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine is C/C(=N\c1ccccc1Sc1ccccc1)C(F)F.
What is the InChIKey of 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine?
The InChIKey is HJJKRRVQPFDYJR-WOJGMQOQSA-N. The full InChI is InChI=1S/C15H13F2NS/c1-11(15(16)17)18-13-9-5-6-10-14(13)19-12-7-3-2-4-8-12/h2-10,15H,1H3/b18-11+.
What are the key properties of 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine?
1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine has a molecular weight of 277.34 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-(2-phenylsulfanylphenyl)propan-2-imine is sourced from PubChem (CID 130247353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).