(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile

C22H16F5N2OP — CID 138548304

IUPAC(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile
SMILESCc1ccc([C@H](C#N)C(F)(P)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C22H16F5N2OP/c1-13-2-8-17(19(23)10-13)18(11-28)21(24,31)20-9-5-15(12-29-20)14-3-6-16(7-4-14)30-22(25,26)27/h2-10,12,18H,31H2,1H3/t18-,21?/m0/s1
InChIKeyNYGKMKNNGCFXJI-YMXDCFFPSA-N
MW450.35 g/mol
LogP6.40
Rot. Bonds5

About (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile

(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile (PubChem CID 138548304) has the molecular formula C22H16F5N2OP and a molecular weight of 450.35 g/mol. Its IUPAC name is (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile.

Molecular Properties

Compound Name(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile
PubChem CID138548304
Molecular FormulaC22H16F5N2OP
Molecular Weight450.35 g/mol
Exact Mass450.09
IUPAC Name(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile
SMILESCc1ccc([C@H](C#N)C(F)(P)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C22H16F5N2OP/c1-13-2-8-17(19(23)10-13)18(11-28)21(24,31)20-9-5-15(12-29-20)14-3-6-16(7-4-14)30-22(25,26)27/h2-10,12,18H,31H2,1H3/t18-,21?/m0/s1
InChIKeyNYGKMKNNGCFXJI-YMXDCFFPSA-N
XLogP6.40
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile?
The IUPAC name of (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile (CID 138548304) is (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile.
What is the SMILES notation for (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile?
The canonical SMILES for (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile is Cc1ccc([C@H](C#N)C(F)(P)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)c(F)c1.
What is the InChIKey of (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile?
The InChIKey is NYGKMKNNGCFXJI-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H16F5N2OP/c1-13-2-8-17(19(23)10-13)18(11-28)21(24,31)20-9-5-15(12-29-20)14-3-6-16(7-4-14)30-22(25,26)27/h2-10,12,18H,31H2,1H3/t18-,21?/m0/s1.
What are the key properties of (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile?
(2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile has a molecular weight of 450.35 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-fluoro-2-(2-fluoro-4-methylphenyl)-3-phosphanyl-3-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propanenitrile is sourced from PubChem (CID 138548304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).