1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine

C15H20F2N2 — CID 55229466

IUPAC1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CC3CCC2C3)c(C(F)F)c1
InChIInChI=1S/C15H20F2N2/c16-15(17)13-7-12(18)3-4-14(13)19-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,15,19H,1-2,5-6,8,18H2
InChIKeyJMKUVBAWUVRLHA-UHFFFAOYSA-N
MW266.33 g/mol
LogP4.05
Rot. Bonds4

About 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine

1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine (PubChem CID 55229466) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine
PubChem CID55229466
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NCC2CC3CCC2C3)c(C(F)F)c1
InChIInChI=1S/C15H20F2N2/c16-15(17)13-7-12(18)3-4-14(13)19-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,15,19H,1-2,5-6,8,18H2
InChIKeyJMKUVBAWUVRLHA-UHFFFAOYSA-N
XLogP4.05
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-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-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine (CID 55229466) is 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine is Nc1ccc(NCC2CC3CCC2C3)c(C(F)F)c1.
What is the InChIKey of 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine?
The InChIKey is JMKUVBAWUVRLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c16-15(17)13-7-12(18)3-4-14(13)19-8-11-6-9-1-2-10(11)5-9/h3-4,7,9-11,15,19H,1-2,5-6,8,18H2.
What are the key properties of 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine?
1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine has a molecular weight of 266.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(difluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 55229466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).