4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid

C8H10FNO2 — CID 161319678

IUPAC4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNCC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H10FNO2/c9-8(5-10)3-1-6(2-4-8)7(11)12/h1-3H,4-5,10H2,(H,11,12)
InChIKeyGTCDBOXCMFYWFE-UHFFFAOYSA-N
MW171.17 g/mol
LogP0.62
Rot. Bonds2

About 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid

4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 161319678) has the molecular formula C8H10FNO2 and a molecular weight of 171.17 g/mol. Its IUPAC name is 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID161319678
Molecular FormulaC8H10FNO2
Molecular Weight171.17 g/mol
Exact Mass171.07
IUPAC Name4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid
SMILESNCC1(F)C=CC(C(=O)O)=CC1
InChIInChI=1S/C8H10FNO2/c9-8(5-10)3-1-6(2-4-8)7(11)12/h1-3H,4-5,10H2,(H,11,12)
InChIKeyGTCDBOXCMFYWFE-UHFFFAOYSA-N
XLogP0.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid (CID 161319678) is 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid is NCC1(F)C=CC(C(=O)O)=CC1.
What is the InChIKey of 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is GTCDBOXCMFYWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FNO2/c9-8(5-10)3-1-6(2-4-8)7(11)12/h1-3H,4-5,10H2,(H,11,12).
What are the key properties of 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid?
4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-4-fluorocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 161319678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).