6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H10FNO2 — CID 139418715

IUPAC6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(N)C(C(=O)O)=CC1F
InChIInChI=1S/C8H10FNO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12)
InChIKeyUIBAZWVMBPYNRF-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.83
Rot. Bonds1

About 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid

6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 139418715) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID139418715
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(N)C(C(=O)O)=CC1F
InChIInChI=1S/C8H10FNO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12)
InChIKeyUIBAZWVMBPYNRF-UHFFFAOYSA-N
XLogP0.83
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-Amino-4-fluoro-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 90326916
(Z)-2-[(E)-1-aminoprop-1-enyl]-3-fluoropent-2-enoic acid
CID 118190049
6-Amino-2-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 118190062
(2E,4Z)-2-[(Z)-1-amino-2-fluoroethenyl]-3-methylhexa-2,4-dienoic acid
CID 135190409
7-Amino-4-(2-fluoropropan-2-yl)-6-methylcyclohepta-1,3,6-triene-1-carboxylic acid
CID 139312079
6-Amino-3-fluorocyclohexa-1,5-diene-1-carboxylic acid
CID 139418711
3-Fluoro-3-(fluoromethyl)-6-hydrazinylcyclohexa-1,5-diene-1-carboxylic acid
CID 141492720
7-Amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
CID 156547400
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
6-Amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 170211423
6-Amino-3-oxocyclohexa-1,5-diene-1-carboxylic acid
CID 20512354
6-Aminocyclohexa-1,5-diene-1-carboxylic acid
CID 68311737

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 139418715) is 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1C=C(N)C(C(=O)O)=CC1F.
What is the InChIKey of 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is UIBAZWVMBPYNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-4,6H,10H2,1H3,(H,11,12).
What are the key properties of 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 0.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 139418715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).