1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine

C9H13FN2 — CID 66847603

IUPAC1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=C(F)C=CC1(N)C1CC1
InChIInChI=1S/C9H13FN2/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,8H,1-2,11-12H2
InChIKeyQWNYDQYPCDQZKG-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.84
Rot. Bonds1

About 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine

1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine (PubChem CID 66847603) has the molecular formula C9H13FN2 and a molecular weight of 168.22 g/mol. Its IUPAC name is 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine
PubChem CID66847603
Molecular FormulaC9H13FN2
Molecular Weight168.22 g/mol
Exact Mass168.11
IUPAC Name1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine
SMILESNC1C=C(F)C=CC1(N)C1CC1
InChIInChI=1S/C9H13FN2/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,8H,1-2,11-12H2
InChIKeyQWNYDQYPCDQZKG-UHFFFAOYSA-N
XLogP0.84
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine 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 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine (CID 66847603) is 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine is NC1C=C(F)C=CC1(N)C1CC1.
What is the InChIKey of 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine?
The InChIKey is QWNYDQYPCDQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2/c10-7-3-4-9(12,6-1-2-6)8(11)5-7/h3-6,8H,1-2,11-12H2.
What are the key properties of 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine?
1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine has a molecular weight of 168.22 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-4-fluorocyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 66847603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).