3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid

C10H2F5NO2 — CID 154111698

IUPAC3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid
SMILESN#Cc1c(F)c(F)c(C=C(F)C(=O)O)c(F)c1F
InChIInChI=1S/C10H2F5NO2/c11-5(10(17)18)1-3-6(12)8(14)4(2-16)9(15)7(3)13/h1H,(H,17,18)
InChIKeyBYNSDYDKJBPSGU-UHFFFAOYSA-N
MW263.12 g/mol
LogP2.51
Rot. Bonds2

About 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid

3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid (PubChem CID 154111698) has the molecular formula C10H2F5NO2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid
PubChem CID154111698
Molecular FormulaC10H2F5NO2
Molecular Weight263.12 g/mol
Exact Mass263.00
IUPAC Name3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid
SMILESN#Cc1c(F)c(F)c(C=C(F)C(=O)O)c(F)c1F
InChIInChI=1S/C10H2F5NO2/c11-5(10(17)18)1-3-6(12)8(14)4(2-16)9(15)7(3)13/h1H,(H,17,18)
InChIKeyBYNSDYDKJBPSGU-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid (CID 154111698) is 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid is N#Cc1c(F)c(F)c(C=C(F)C(=O)O)c(F)c1F.
What is the InChIKey of 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is BYNSDYDKJBPSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2F5NO2/c11-5(10(17)18)1-3-6(12)8(14)4(2-16)9(15)7(3)13/h1H,(H,17,18).
What are the key properties of 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid?
3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 263.12 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2,3,5,6-tetrafluorophenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 154111698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).