6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H6F3NO4 — CID 19076829

IUPAC6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1=C(F)C(F)=CC(C(=O)O)C1(F)C(=O)O
InChIInChI=1S/C8H6F3NO4/c9-3-1-2(6(13)14)8(11,7(15)16)5(12)4(3)10/h1-2H,12H2,(H,13,14)(H,15,16)
InChIKeyUNZVBUBMXDPOPT-UHFFFAOYSA-N
MW237.13 g/mol
LogP0.49
Rot. Bonds2

About 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid

6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 19076829) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID19076829
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESNC1=C(F)C(F)=CC(C(=O)O)C1(F)C(=O)O
InChIInChI=1S/C8H6F3NO4/c9-3-1-2(6(13)14)8(11,7(15)16)5(12)4(3)10/h1-2H,12H2,(H,13,14)(H,15,16)
InChIKeyUNZVBUBMXDPOPT-UHFFFAOYSA-N
XLogP0.49
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,6,6-trifluorocyclohexa-2,4-diene-1-carboxylic acid
CID 151396888
1,2,4,5-tetrafluorocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 69277428
3,4,4-trifluorocyclobut-2-ene-1,2-dicarboxylic acid
CID 154237911
1-fluoro-4-(trifluoromethoxy)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 151506957
7-fluoro-2-methyl-2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 83909743
6-fluoro-6-hydroxy-3-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 154825090
1-hydroxycyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22292283
1,4-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 22496637
1,3-difluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 174830568
4-bromo-6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 150030745
4-amino-3-fluorocyclopent-2-ene-1-carboxylic acid
CID 73242045
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 19076829) is 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is NC1=C(F)C(F)=CC(C(=O)O)C1(F)C(=O)O.
What is the InChIKey of 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is UNZVBUBMXDPOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c9-3-1-2(6(13)14)8(11,7(15)16)5(12)4(3)10/h1-2H,12H2,(H,13,14)(H,15,16).
What are the key properties of 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid?
6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 237.13 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,4,5-trifluorocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 19076829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).