4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile

C7H7FN2 — CID 163553303

IUPAC4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(F)C(N)C=C1
InChIInChI=1S/C7H7FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,6-7H,10H2
InChIKeyFKXHBVGSUKGZRI-UHFFFAOYSA-N
MW138.14 g/mol
LogP0.67
Rot. Bonds

About 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile

4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163553303) has the molecular formula C7H7FN2 and a molecular weight of 138.14 g/mol. Its IUPAC name is 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile
PubChem CID163553303
Molecular FormulaC7H7FN2
Molecular Weight138.14 g/mol
Exact Mass138.06
IUPAC Name4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile
SMILESN#CC1=CC(F)C(N)C=C1
InChIInChI=1S/C7H7FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,6-7H,10H2
InChIKeyFKXHBVGSUKGZRI-UHFFFAOYSA-N
XLogP0.67
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.14
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile (CID 163553303) is 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile is N#CC1=CC(F)C(N)C=C1.
What is the InChIKey of 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is FKXHBVGSUKGZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7FN2/c8-6-3-5(4-9)1-2-7(6)10/h1-3,6-7H,10H2.
What are the key properties of 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile?
4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 138.14 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-fluorocyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163553303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).