7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid

C8H8FNO2 — CID 156547400

IUPAC7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESNC1=CC=C(F)CC=C1C(=O)O
InChIInChI=1S/C8H8FNO2/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-4H,1,10H2,(H,11,12)
InChIKeyKWXAOHKFEMMRII-UHFFFAOYSA-N
MW169.16 g/mol
LogP1.10
Rot. Bonds1

About 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid

7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid (PubChem CID 156547400) has the molecular formula C8H8FNO2 and a molecular weight of 169.16 g/mol. Its IUPAC name is 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid.

Molecular Properties

Compound Name7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
PubChem CID156547400
Molecular FormulaC8H8FNO2
Molecular Weight169.16 g/mol
Exact Mass169.05
IUPAC Name7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid
SMILESNC1=CC=C(F)CC=C1C(=O)O
InChIInChI=1S/C8H8FNO2/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-4H,1,10H2,(H,11,12)
InChIKeyKWXAOHKFEMMRII-UHFFFAOYSA-N
XLogP1.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.16
LogP ≤ 51.10
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
6-Amino-3-fluoro-4-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 139418715
(2Z,3E,5E)-3-amino-6-bromo-2-(fluoromethylidene)hepta-3,5-dienoic acid
CID 145186640
(2E,4E)-2-[(E)-1-aminoprop-1-enyl]-6,6,6-trifluoro-5-methylhexa-2,4-dienoic acid
CID 163922780
(2Z,4Z)-6-amino-2-ethyl-3-fluoro-4-methylhepta-2,4,6-trienoic acid
CID 166992524
6-Amino-2-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 170211423
(2Z,3Z)-2-(1-aminoethylidene)-5-fluoro-4-methylhexa-3,5-dienoic acid
CID 142866304

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid?
The IUPAC name of 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid (CID 156547400) is 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid.
What is the SMILES notation for 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid?
The canonical SMILES for 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid is NC1=CC=C(F)CC=C1C(=O)O.
What is the InChIKey of 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid?
The InChIKey is KWXAOHKFEMMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FNO2/c9-5-1-3-6(8(11)12)7(10)4-2-5/h2-4H,1,10H2,(H,11,12).
What are the key properties of 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid?
7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid has a molecular weight of 169.16 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-fluorocyclohepta-1,4,6-triene-1-carboxylic acid is sourced from PubChem (CID 156547400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).