1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C9H6F4O5 — CID 151506957

IUPAC1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(OC(F)(F)F)C=CC1(F)C(=O)O
InChIInChI=1S/C9H6F4O5/c10-8(7(16)17)2-1-4(18-9(11,12)13)3-5(8)6(14)15/h1-3,5H,(H,14,15)(H,16,17)
InChIKeyPRQAXADEFSRSAZ-UHFFFAOYSA-N
MW270.13 g/mol
LogP1.47
Rot. Bonds3

About 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid

1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 151506957) has the molecular formula C9H6F4O5 and a molecular weight of 270.13 g/mol. Its IUPAC name is 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID151506957
Molecular FormulaC9H6F4O5
Molecular Weight270.13 g/mol
Exact Mass270.02
IUPAC Name1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C=C(OC(F)(F)F)C=CC1(F)C(=O)O
InChIInChI=1S/C9H6F4O5/c10-8(7(16)17)2-1-4(18-9(11,12)13)3-5(8)6(14)15/h1-3,5H,(H,14,15)(H,16,17)
InChIKeyPRQAXADEFSRSAZ-UHFFFAOYSA-N
XLogP1.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,3,4-Trifluoro-5-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 139634945
4-(Difluoromethyl)-3,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
CID 163567893
6-Iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 84820199
(1R,6R)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289270
(1S,6R)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289271
(1R,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289272
(1S,6S)-6-iodo-3-(trifluoromethoxy)cyclohexa-2,4-diene-1-carboxylic acid
CID 97289273

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 151506957) is 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C=C(OC(F)(F)F)C=CC1(F)C(=O)O.
What is the InChIKey of 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is PRQAXADEFSRSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O5/c10-8(7(16)17)2-1-4(18-9(11,12)13)3-5(8)6(14)15/h1-3,5H,(H,14,15)(H,16,17).
What are the key properties of 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 270.13 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 151506957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).