4-[difluoro(pyridin-4-yl)methyl]aniline

C12H10F2N2 — CID 83855648

IUPAC4-[difluoro(pyridin-4-yl)methyl]aniline
SMILESNc1ccc(C(F)(F)c2ccncc2)cc1
InChIInChI=1S/C12H10F2N2/c13-12(14,10-5-7-16-8-6-10)9-1-3-11(15)4-2-9/h1-8H,15H2
InChIKeyLQQVHCKJZPBNLW-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.80
Rot. Bonds2

About 4-[difluoro(pyridin-4-yl)methyl]aniline

4-[difluoro(pyridin-4-yl)methyl]aniline (PubChem CID 83855648) has the molecular formula C12H10F2N2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4-[difluoro(pyridin-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-[difluoro(pyridin-4-yl)methyl]aniline
PubChem CID83855648
Molecular FormulaC12H10F2N2
Molecular Weight220.22 g/mol
Exact Mass220.08
IUPAC Name4-[difluoro(pyridin-4-yl)methyl]aniline
SMILESNc1ccc(C(F)(F)c2ccncc2)cc1
InChIInChI=1S/C12H10F2N2/c13-12(14,10-5-7-16-8-6-10)9-1-3-11(15)4-2-9/h1-8H,15H2
InChIKeyLQQVHCKJZPBNLW-UHFFFAOYSA-N
XLogP2.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[difluoro(pyridin-4-yl)methyl]aniline 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-[difluoro(pyridin-4-yl)methyl]aniline?
The IUPAC name of 4-[difluoro(pyridin-4-yl)methyl]aniline (CID 83855648) is 4-[difluoro(pyridin-4-yl)methyl]aniline.
What is the SMILES notation for 4-[difluoro(pyridin-4-yl)methyl]aniline?
The canonical SMILES for 4-[difluoro(pyridin-4-yl)methyl]aniline is Nc1ccc(C(F)(F)c2ccncc2)cc1.
What is the InChIKey of 4-[difluoro(pyridin-4-yl)methyl]aniline?
The InChIKey is LQQVHCKJZPBNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2/c13-12(14,10-5-7-16-8-6-10)9-1-3-11(15)4-2-9/h1-8H,15H2.
What are the key properties of 4-[difluoro(pyridin-4-yl)methyl]aniline?
4-[difluoro(pyridin-4-yl)methyl]aniline has a molecular weight of 220.22 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(pyridin-4-yl)methyl]aniline is sourced from PubChem (CID 83855648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).