4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid

C10H10F2NO5P — CID 91507514

IUPAC4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid
SMILESO=C(O)C(NP(=O)(O)O)=C(c1ccccc1)C(F)F
InChIInChI=1S/C10H10F2NO5P/c11-9(12)7(6-4-2-1-3-5-6)8(10(14)15)13-19(16,17)18/h1-5,9H,(H,14,15)(H3,13,16,17,18)
InChIKeyUOSFCOZVWZVHLO-UHFFFAOYSA-N
MW293.16 g/mol
LogP1.43
Rot. Bonds5

About 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid

4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid (PubChem CID 91507514) has the molecular formula C10H10F2NO5P and a molecular weight of 293.16 g/mol. Its IUPAC name is 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid.

Molecular Properties

Compound Name4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid
PubChem CID91507514
Molecular FormulaC10H10F2NO5P
Molecular Weight293.16 g/mol
Exact Mass293.03
IUPAC Name4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid
SMILESO=C(O)C(NP(=O)(O)O)=C(c1ccccc1)C(F)F
InChIInChI=1S/C10H10F2NO5P/c11-9(12)7(6-4-2-1-3-5-6)8(10(14)15)13-19(16,17)18/h1-5,9H,(H,14,15)(H3,13,16,17,18)
InChIKeyUOSFCOZVWZVHLO-UHFFFAOYSA-N
XLogP1.43
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Aethyl-Amidozimmtsaure
CID 69845269
2-Amino-4-(2,4,5-trifluorophenyl)but-2-enoic acid
CID 141372334
(E)-2-amino-3-(4-fluorophenyl)prop-2-enoic acid
CID 104830843
(E)-2-amino-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 104830846
(E)-2-amino-3-(3-fluorophenyl)prop-2-enoic acid
CID 104830859
(E)-2-amino-3-(2-fluorophenyl)prop-2-enoic acid
CID 104830878
(E)-2-amino-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 104830887
(E)-2-amino-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 104830889
(E)-2-amino-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 104830893
(E)-2-amino-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 104830895
(E)-2-amino-3-(2,5-difluorophenyl)prop-2-enoic acid
CID 104830900
(E)-2-amino-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
CID 104830909

Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid?
The IUPAC name of 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid (CID 91507514) is 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid.
What is the SMILES notation for 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid?
The canonical SMILES for 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid is O=C(O)C(NP(=O)(O)O)=C(c1ccccc1)C(F)F.
What is the InChIKey of 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid?
The InChIKey is UOSFCOZVWZVHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2NO5P/c11-9(12)7(6-4-2-1-3-5-6)8(10(14)15)13-19(16,17)18/h1-5,9H,(H,14,15)(H3,13,16,17,18).
What are the key properties of 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid?
4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid has a molecular weight of 293.16 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-phenyl-2-(phosphonoamino)but-2-enoic acid is sourced from PubChem (CID 91507514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).