2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid

C7H5F3O2 — CID 123648868

IUPAC2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C=C(F)C(F)C1
InChIInChI=1S/C7H5F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h2,5H,1H2,(H,11,12)
InChIKeyBHOOKZXBSATFNH-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.89
Rot. Bonds1

About 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid

2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123648868) has the molecular formula C7H5F3O2 and a molecular weight of 178.11 g/mol. Its IUPAC name is 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123648868
Molecular FormulaC7H5F3O2
Molecular Weight178.11 g/mol
Exact Mass178.02
IUPAC Name2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid
SMILESO=C(O)C1=C(F)C=C(F)C(F)C1
InChIInChI=1S/C7H5F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h2,5H,1H2,(H,11,12)
InChIKeyBHOOKZXBSATFNH-UHFFFAOYSA-N
XLogP1.89
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 ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cyclohexadiene-1,2-dicarboxylic
CID 20520338
1-Carboxyl-3-fluoro-3,6-cyclohexadiene
CID 138756288
Cyclohexa-1,3-diene-1-carboxylic acid
CID 446093
Cyclohexa-1,3-diene-1,3-dicarboxylic acid
CID 18695899
3-Methylenebenzoic acid
CID 20275470
3,3,5-Triiodobenzoic acid
CID 22368145
2-Hydroxycyclohexa-1,3-dienecarboxylic acid
CID 70015497
(E)-4,4-difluoro-2-propylpent-2-enoic acid
CID 10419737
5-Methyl-2-(trifluoromethyl)cyclohexa-1,4-diene-1-carboxylic acid
CID 14172448
3,3-Difluoro-2-(1,2,3-trifluorocyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 20511548
5-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxylic acid
CID 21098975
5-Chloro-3,5,6-trifluorocyclohexa-1,3-diene-1-carboxylic acid
CID 21294409

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid (CID 123648868) is 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid is O=C(O)C1=C(F)C=C(F)C(F)C1.
What is the InChIKey of 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is BHOOKZXBSATFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h2,5H,1H2,(H,11,12).
What are the key properties of 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid?
2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 178.11 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluorocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123648868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).