3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid

C7H5F3O2 — CID 151396888

IUPAC3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(F)C=CC1(F)F
InChIInChI=1S/C7H5F3O2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,(H,11,12)
InChIKeyOVQMHXLDPHOMFS-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.75
Rot. Bonds1

About 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid

3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 151396888) has the molecular formula C7H5F3O2 and a molecular weight of 178.11 g/mol. Its IUPAC name is 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID151396888
Molecular FormulaC7H5F3O2
Molecular Weight178.11 g/mol
Exact Mass178.02
IUPAC Name3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1C=C(F)C=CC1(F)F
InChIInChI=1S/C7H5F3O2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,(H,11,12)
InChIKeyOVQMHXLDPHOMFS-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-6-[1-(trifluoromethoxy)ethyl]-6-[2-(trifluoromethoxy)ethylamino]cyclohexa-2,4-diene-1-carboxylic acid
CID 118289697
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 19076829
1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 151506957
3,6-dihydroxy-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 66586624
1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
4-bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid
CID 154237911
6-hydroxy-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 174490468
5-(chloromethyl)-2,5,6-trifluorocyclohexa-1,3-diene
CID 170782914
(NZ)-N-[[(1S,6S)-6-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl]methylidene]hydroxylamine
CID 124519171

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid (CID 151396888) is 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1C=C(F)C=CC1(F)F.
What is the InChIKey of 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OVQMHXLDPHOMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2/c8-4-1-2-7(9,10)5(3-4)6(11)12/h1-3,5H,(H,11,12).
What are the key properties of 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid?
3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 178.11 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 151396888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).