5-fluorocyclohexa-1,4-diene-1-carboxylic acid

C7H7FO2 — CID 138756288

IUPAC5-fluorocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C(F)C1
InChIInChI=1S/C7H7FO2/c8-6-3-1-2-5(4-6)7(9)10/h2-3H,1,4H2,(H,9,10)
InChIKeyJVXXZRDFRWXVDJ-UHFFFAOYSA-N
MW142.13 g/mol
LogP1.64
Rot. Bonds1

About 5-fluorocyclohexa-1,4-diene-1-carboxylic acid

5-fluorocyclohexa-1,4-diene-1-carboxylic acid (PubChem CID 138756288) has the molecular formula C7H7FO2 and a molecular weight of 142.13 g/mol. Its IUPAC name is 5-fluorocyclohexa-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-fluorocyclohexa-1,4-diene-1-carboxylic acid
PubChem CID138756288
Molecular FormulaC7H7FO2
Molecular Weight142.13 g/mol
Exact Mass142.04
IUPAC Name5-fluorocyclohexa-1,4-diene-1-carboxylic acid
SMILESO=C(O)C1=CCC=C(F)C1
InChIInChI=1S/C7H7FO2/c8-6-3-1-2-5(4-6)7(9)10/h2-3H,1,4H2,(H,9,10)
InChIKeyJVXXZRDFRWXVDJ-UHFFFAOYSA-N
XLogP1.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.13
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 6435902
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(2E)-2-Ethyl-2-butenoic acid
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2-Ethyl-3-propylacrylic acid
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1,4-Cyclohexadiene-1-carboxylic acid
CID 297211
(2Z)-2-ethylbut-2-enedioic acid
CID 5897322
(Z)-2-ethylhex-2-enedioic acid
CID 138393118
2-Ethyl-2-butenoic acid
CID 107546
5,5,5-Trifluoro-2-methylpent-2-enoic acid
CID 57009292
1-Carboxyl-3-fluoro-2,6-cyclohexadiene
CID 57080866
(2E)-2-Ethylbut-2-enedioic acid
CID 5355088

Frequently Asked Questions

What is the IUPAC name of 5-fluorocyclohexa-1,4-diene-1-carboxylic acid?
The IUPAC name of 5-fluorocyclohexa-1,4-diene-1-carboxylic acid (CID 138756288) is 5-fluorocyclohexa-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-fluorocyclohexa-1,4-diene-1-carboxylic acid?
The canonical SMILES for 5-fluorocyclohexa-1,4-diene-1-carboxylic acid is O=C(O)C1=CCC=C(F)C1.
What is the InChIKey of 5-fluorocyclohexa-1,4-diene-1-carboxylic acid?
The InChIKey is JVXXZRDFRWXVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FO2/c8-6-3-1-2-5(4-6)7(9)10/h2-3H,1,4H2,(H,9,10).
What are the key properties of 5-fluorocyclohexa-1,4-diene-1-carboxylic acid?
5-fluorocyclohexa-1,4-diene-1-carboxylic acid has a molecular weight of 142.13 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluorocyclohexa-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 138756288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).