(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile

C27H22FN2OP — CID 138978103

IUPAC(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile
SMILESN#C[C@](F)(c1ccccc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22FN2OP/c28-27(21-29,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)30-32(31,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,(H,30,31)/t26-,27+/m1/s1
InChIKeyUAXRSAKPXFBWOH-SXOMAYOGSA-N
MW440.46 g/mol
LogP5.63
Rot. Bonds7

About (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile

(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile (PubChem CID 138978103) has the molecular formula C27H22FN2OP and a molecular weight of 440.46 g/mol. Its IUPAC name is (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile.

Molecular Properties

Compound Name(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile
PubChem CID138978103
Molecular FormulaC27H22FN2OP
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile
SMILESN#C[C@](F)(c1ccccc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22FN2OP/c28-27(21-29,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)30-32(31,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,(H,30,31)/t26-,27+/m1/s1
InChIKeyUAXRSAKPXFBWOH-SXOMAYOGSA-N
XLogP5.63
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-diphenylphosphoryl-1-phenylethanamine
CID 122369831
2,2,2-trichloro-N-diphenylphosphoryl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 122369834
4-[1-(diphenylphosphorylamino)-2,2-difluoro-3-oxobutyl]benzonitrile
CID 134849768
(E)-N-diphenylphosphoryl-2,2-dimethyl-1-phenylpent-3-en-1-amine
CID 5461276
(1R)-1-cyclopropyl-N-diphenylphosphoryl-1-phenylmethanamine
CID 101226824
2-(diphenylphosphorylamino)-1,2-diphenylethanone
CID 86012008
(1S)-N-diphenylphosphoryl-1-phenylbut-3-en-1-amine
CID 139116114
2-(diphenylphosphorylamino)-2-(4-methylphenyl)propanenitrile
CID 135071298
(2S)-2-(4-bromophenyl)-2-(diphenylphosphorylamino)propanenitrile
CID 102391094
(1S)-N-diphenylphosphoryl-1-(3-methylphenyl)ethanamine
CID 101267694
N-diphenylphosphoryl-2-nitro-1-phenylpropan-1-amine
CID 72811858
N-diphenylphosphoryl-1-(4-methylphenyl)ethanamine
CID 72834270

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile?
The IUPAC name of (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile (CID 138978103) is (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile.
What is the SMILES notation for (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile?
The canonical SMILES for (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile is N#C[C@](F)(c1ccccc1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile?
The InChIKey is UAXRSAKPXFBWOH-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H22FN2OP/c28-27(21-29,23-15-7-2-8-16-23)26(22-13-5-1-6-14-22)30-32(31,24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20,26H,(H,30,31)/t26-,27+/m1/s1.
What are the key properties of (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile?
(2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile has a molecular weight of 440.46 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(diphenylphosphorylamino)-2-fluoro-2,3-diphenylpropanenitrile is sourced from PubChem (CID 138978103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).