4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile

C23H19F2N2O2P — CID 134849768

IUPAC4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile
SMILESCC(=O)C(F)(F)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19F2N2O2P/c1-17(28)23(24,25)22(19-14-12-18(16-26)13-15-19)27-30(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,1H3,(H,27,29)
InChIKeyAGMABYJTZAKUAB-UHFFFAOYSA-N
MW424.39 g/mol
LogP4.34
Rot. Bonds7

About 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile

4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile (PubChem CID 134849768) has the molecular formula C23H19F2N2O2P and a molecular weight of 424.39 g/mol. Its IUPAC name is 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile
PubChem CID134849768
Molecular FormulaC23H19F2N2O2P
Molecular Weight424.39 g/mol
Exact Mass424.12
IUPAC Name4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile
SMILESCC(=O)C(F)(F)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1
InChIInChI=1S/C23H19F2N2O2P/c1-17(28)23(24,25)22(19-14-12-18(16-26)13-15-19)27-30(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,1H3,(H,27,29)
InChIKeyAGMABYJTZAKUAB-UHFFFAOYSA-N
XLogP4.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile
CID 138978103
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
(E)-N-diphenylphosphoryl-2,2-dimethyl-1-phenylpent-3-en-1-amine
CID 5461276
4-(4-oxo-1-phenylpentyl)benzonitrile
CID 162418446
4-cyano-N-[cyano(phenyl)methyl]benzamide
CID 60659354
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
N-[1-(4-cyanophenyl)-2-methylpropyl]-2,2,2-trifluoroacetamide
CID 87226654
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-(1-diphenoxyphosphoryl-2-methylidene-3-oxobutyl)benzonitrile
CID 56957635

Frequently Asked Questions

What is the IUPAC name of 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile?
The IUPAC name of 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile (CID 134849768) is 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile.
What is the SMILES notation for 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile?
The canonical SMILES for 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile is CC(=O)C(F)(F)C(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile?
The InChIKey is AGMABYJTZAKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N2O2P/c1-17(28)23(24,25)22(19-14-12-18(16-26)13-15-19)27-30(29,20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,22H,1H3,(H,27,29).
What are the key properties of 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile?
4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile has a molecular weight of 424.39 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile is sourced from PubChem (CID 134849768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).