(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

C10H2F5NO2 — CID 43237657

IUPAC(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H2F5NO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)/b3-1+
InChIKeyLYNQRDIQUFMLTI-HNQUOIGGSA-N
MW263.12 g/mol
LogP2.37
Rot. Bonds2

About (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid

(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (PubChem CID 43237657) has the molecular formula C10H2F5NO2 and a molecular weight of 263.12 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
PubChem CID43237657
Molecular FormulaC10H2F5NO2
Molecular Weight263.12 g/mol
Exact Mass263.00
IUPAC Name(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid
SMILESN#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)O
InChIInChI=1S/C10H2F5NO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)/b3-1+
InChIKeyLYNQRDIQUFMLTI-HNQUOIGGSA-N
XLogP2.37
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid (CID 43237657) is (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is N#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
The InChIKey is LYNQRDIQUFMLTI-HNQUOIGGSA-N. The full InChI is InChI=1S/C10H2F5NO2/c11-5-4(1-3(2-16)10(17)18)6(12)8(14)9(15)7(5)13/h1H,(H,17,18)/b3-1+.
What are the key properties of (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid?
(E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid has a molecular weight of 263.12 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 43237657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).