3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile

C17H11F2N2P — CID 144776438

IUPAC3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile
SMILESN#Cc1[nH][pH]c1-c1cccc(/C=C/c2cc(F)ccc2F)c1
InChIInChI=1S/C17H11F2N2P/c18-14-6-7-15(19)12(9-14)5-4-11-2-1-3-13(8-11)17-16(10-20)21-22-17/h1-9,21-22H/b5-4+
InChIKeyHGXDVAUBZKXCSF-SNAWJCMRSA-N
MW312.26 g/mol
LogP5.03
Rot. Bonds3

About 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile

3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile (PubChem CID 144776438) has the molecular formula C17H11F2N2P and a molecular weight of 312.26 g/mol. Its IUPAC name is 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile.

Molecular Properties

Compound Name3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile
PubChem CID144776438
Molecular FormulaC17H11F2N2P
Molecular Weight312.26 g/mol
Exact Mass312.06
IUPAC Name3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile
SMILESN#Cc1[nH][pH]c1-c1cccc(/C=C/c2cc(F)ccc2F)c1
InChIInChI=1S/C17H11F2N2P/c18-14-6-7-15(19)12(9-14)5-4-11-2-1-3-13(8-11)17-16(10-20)21-22-17/h1-9,21-22H/b5-4+
InChIKeyHGXDVAUBZKXCSF-SNAWJCMRSA-N
XLogP5.03
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.26
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile?
The IUPAC name of 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile (CID 144776438) is 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile.
What is the SMILES notation for 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile?
The canonical SMILES for 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile is N#Cc1[nH][pH]c1-c1cccc(/C=C/c2cc(F)ccc2F)c1.
What is the InChIKey of 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile?
The InChIKey is HGXDVAUBZKXCSF-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H11F2N2P/c18-14-6-7-15(19)12(9-14)5-4-11-2-1-3-13(8-11)17-16(10-20)21-22-17/h1-9,21-22H/b5-4+.
What are the key properties of 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile?
3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile has a molecular weight of 312.26 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-2-(2,5-difluorophenyl)ethenyl]phenyl]-1,2-dihydroazaphosphete-4-carbonitrile is sourced from PubChem (CID 144776438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).