6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

C8H8F3NO2 — CID 170211423

IUPAC6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCCC(C(F)(F)F)=C1C(=O)O
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h3H,1-2,12H2,(H,13,14)
InChIKeyJHBTXXARXKVABG-UHFFFAOYSA-N
MW207.15 g/mol
LogP1.57
Rot. Bonds1

About 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid

6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 170211423) has the molecular formula C8H8F3NO2 and a molecular weight of 207.15 g/mol. Its IUPAC name is 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
PubChem CID170211423
Molecular FormulaC8H8F3NO2
Molecular Weight207.15 g/mol
Exact Mass207.05
IUPAC Name6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
SMILESNC1=CCCC(C(F)(F)F)=C1C(=O)O
InChIInChI=1S/C8H8F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h3H,1-2,12H2,(H,13,14)
InChIKeyJHBTXXARXKVABG-UHFFFAOYSA-N
XLogP1.57
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid (CID 170211423) is 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is NC1=CCCC(C(F)(F)F)=C1C(=O)O.
What is the InChIKey of 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is JHBTXXARXKVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2/c9-8(10,11)4-2-1-3-5(12)6(4)7(13)14/h3H,1-2,12H2,(H,13,14).
What are the key properties of 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid?
6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 207.15 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 170211423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).