6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

C9H8F4O3 — CID 154990248

IUPAC6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=C(C(F)(F)F)C=CC(C(=O)O)C1F
InChIInChI=1S/C9H8F4O3/c1-16-7-5(9(11,12)13)3-2-4(6(7)10)8(14)15/h2-4,6H,1H3,(H,14,15)
InChIKeyXCTZZPLJOKWWOS-UHFFFAOYSA-N
MW240.15 g/mol
LogP2.06
Rot. Bonds2

About 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid

6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 154990248) has the molecular formula C9H8F4O3 and a molecular weight of 240.15 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID154990248
Molecular FormulaC9H8F4O3
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=C(C(F)(F)F)C=CC(C(=O)O)C1F
InChIInChI=1S/C9H8F4O3/c1-16-7-5(9(11,12)13)3-2-4(6(7)10)8(14)15/h2-4,6H,1H3,(H,14,15)
InChIKeyXCTZZPLJOKWWOS-UHFFFAOYSA-N
XLogP2.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 163567893
Methyl 4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-diene-1-carboxylate
CID 164080148
2-(4,4-Difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid
CID 174428673
Methyl 1-fluoro-5-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 174797199
Methyl 6,6-difluoro-4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 60150258
5-Hydroxy-3-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 162601220
2-[5-(Trifluoromethoxy)cyclohexa-1,5-dien-1-yl]acetic acid
CID 162617615
5-Methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 89197529
Methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 90432184
5-Methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90897395

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 154990248) is 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is COC1=C(C(F)(F)F)C=CC(C(=O)O)C1F.
What is the InChIKey of 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XCTZZPLJOKWWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O3/c1-16-7-5(9(11,12)13)3-2-4(6(7)10)8(14)15/h2-4,6H,1H3,(H,14,15).
What are the key properties of 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid?
6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 240.15 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 154990248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).