1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid

C11H16FNO2 — CID 174842019

IUPAC1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CNC1C=CC=CC1(F)C(=O)O
InChIInChI=1S/C11H16FNO2/c1-8(2)7-13-9-5-3-4-6-11(9,12)10(14)15/h3-6,8-9,13H,7H2,1-2H3,(H,14,15)
InChIKeyFXFJFXWZHZVGMV-UHFFFAOYSA-N
MW213.25 g/mol
LogP1.52
Rot. Bonds4

About 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid

1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 174842019) has the molecular formula C11H16FNO2 and a molecular weight of 213.25 g/mol. Its IUPAC name is 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID174842019
Molecular FormulaC11H16FNO2
Molecular Weight213.25 g/mol
Exact Mass213.12
IUPAC Name1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)CNC1C=CC=CC1(F)C(=O)O
InChIInChI=1S/C11H16FNO2/c1-8(2)7-13-9-5-3-4-6-11(9,12)10(14)15/h3-6,8-9,13H,7H2,1-2H3,(H,14,15)
InChIKeyFXFJFXWZHZVGMV-UHFFFAOYSA-N
XLogP1.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid (CID 174842019) is 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid is CC(C)CNC1C=CC=CC1(F)C(=O)O.
What is the InChIKey of 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is FXFJFXWZHZVGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO2/c1-8(2)7-13-9-5-3-4-6-11(9,12)10(14)15/h3-6,8-9,13H,7H2,1-2H3,(H,14,15).
What are the key properties of 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid?
1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 213.25 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-(2-methylpropylamino)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 174842019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).