5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid

C14H10FNO2 — CID 175268381

IUPAC5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid
SMILESN#CC1(F)CC(C(=O)O)=CC=C1c1ccccc1
InChIInChI=1S/C14H10FNO2/c15-14(9-16)8-11(13(17)18)6-7-12(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,17,18)
InChIKeyXNEJIFFZSCJTHZ-UHFFFAOYSA-N
MW243.24 g/mol
LogP2.72
Rot. Bonds2

About 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid

5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 175268381) has the molecular formula C14H10FNO2 and a molecular weight of 243.24 g/mol. Its IUPAC name is 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID175268381
Molecular FormulaC14H10FNO2
Molecular Weight243.24 g/mol
Exact Mass243.07
IUPAC Name5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid
SMILESN#CC1(F)CC(C(=O)O)=CC=C1c1ccccc1
InChIInChI=1S/C14H10FNO2/c15-14(9-16)8-11(13(17)18)6-7-12(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,17,18)
InChIKeyXNEJIFFZSCJTHZ-UHFFFAOYSA-N
XLogP2.72
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid (CID 175268381) is 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid is N#CC1(F)CC(C(=O)O)=CC=C1c1ccccc1.
What is the InChIKey of 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is XNEJIFFZSCJTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO2/c15-14(9-16)8-11(13(17)18)6-7-12(14)10-4-2-1-3-5-10/h1-7H,8H2,(H,17,18).
What are the key properties of 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid?
5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 243.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-fluoro-4-phenylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 175268381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).