(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid

C18H13F2NO3 — CID 162548394

IUPAC(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
SMILESN/C(=C\C(=O)O)c1ccc(C(=O)C(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C18H13F2NO3/c19-18(20)16(12-4-2-1-3-5-12)17(24)13-8-6-11(7-9-13)14(21)10-15(22)23/h1-10H,21H2,(H,22,23)/b14-10-
InChIKeyBZXQRAXUJQDTHQ-UVTDQMKNSA-N
MW329.30 g/mol
LogP3.56
Rot. Bonds5

About (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid

(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid (PubChem CID 162548394) has the molecular formula C18H13F2NO3 and a molecular weight of 329.30 g/mol. Its IUPAC name is (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
PubChem CID162548394
Molecular FormulaC18H13F2NO3
Molecular Weight329.30 g/mol
Exact Mass329.09
IUPAC Name(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
SMILESN/C(=C\C(=O)O)c1ccc(C(=O)C(=C(F)F)c2ccccc2)cc1
InChIInChI=1S/C18H13F2NO3/c19-18(20)16(12-4-2-1-3-5-12)17(24)13-8-6-11(7-9-13)14(21)10-15(22)23/h1-10H,21H2,(H,22,23)/b14-10-
InChIKeyBZXQRAXUJQDTHQ-UVTDQMKNSA-N
XLogP3.56
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid (CID 162548394) is (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid is N/C(=C\C(=O)O)c1ccc(C(=O)C(=C(F)F)c2ccccc2)cc1.
What is the InChIKey of (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
The InChIKey is BZXQRAXUJQDTHQ-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H13F2NO3/c19-18(20)16(12-4-2-1-3-5-12)17(24)13-8-6-11(7-9-13)14(21)10-15(22)23/h1-10H,21H2,(H,22,23)/b14-10-.
What are the key properties of (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid?
(Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid has a molecular weight of 329.30 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-3-[4-(3,3-difluoro-2-phenylprop-2-enoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 162548394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).