4,5-difluoro-2-(pyridin-3-ylmethyl)aniline

C12H10F2N2 — CID 90291449

IUPAC4,5-difluoro-2-(pyridin-3-ylmethyl)aniline
SMILESNc1cc(F)c(F)cc1Cc1cccnc1
InChIInChI=1S/C12H10F2N2/c13-10-5-9(12(15)6-11(10)14)4-8-2-1-3-16-7-8/h1-3,5-7H,4,15H2
InChIKeyUDCNDKROFOWASF-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.53
Rot. Bonds2

About 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline

4,5-difluoro-2-(pyridin-3-ylmethyl)aniline (PubChem CID 90291449) has the molecular formula C12H10F2N2 and a molecular weight of 220.22 g/mol. Its IUPAC name is 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline.

Molecular Properties

Compound Name4,5-difluoro-2-(pyridin-3-ylmethyl)aniline
PubChem CID90291449
Molecular FormulaC12H10F2N2
Molecular Weight220.22 g/mol
Exact Mass220.08
IUPAC Name4,5-difluoro-2-(pyridin-3-ylmethyl)aniline
SMILESNc1cc(F)c(F)cc1Cc1cccnc1
InChIInChI=1S/C12H10F2N2/c13-10-5-9(12(15)6-11(10)14)4-8-2-1-3-16-7-8/h1-3,5-7H,4,15H2
InChIKeyUDCNDKROFOWASF-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-(pyridin-3-ylmethyl)aniline
CID 105454248
2-fluoro-6-(pyridin-3-ylmethyl)aniline
CID 105454246
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
5-fluoro-4-(pyridin-3-ylmethyl)pyrimidin-2-amine
CID 104737174
4-(pyridin-3-ylmethyl)benzene-1,2-diamine
CID 13276723
3-[(2,5-dichlorophenyl)methyl]pyridine
CID 102311529
3-[(4-bromo-2,6-difluorophenyl)methyl]pyridine
CID 121269348
2,5-difluoro-4-(2-pyridin-3-ylethoxy)aniline
CID 63598649
3,6-dichloro-4-(pyridin-3-ylmethyl)pyridazine
CID 104737129
2-methyl-5-(pyridin-3-ylmethyl)aniline
CID 104736835
3-[(4-fluoro-3-methylphenyl)methyl]pyridine
CID 175091377
4-fluoro-2-(pyridin-3-ylmethoxy)aniline
CID 16773987

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline?
The IUPAC name of 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline (CID 90291449) is 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline.
What is the SMILES notation for 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline?
The canonical SMILES for 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline is Nc1cc(F)c(F)cc1Cc1cccnc1.
What is the InChIKey of 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline?
The InChIKey is UDCNDKROFOWASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2/c13-10-5-9(12(15)6-11(10)14)4-8-2-1-3-16-7-8/h1-3,5-7H,4,15H2.
What are the key properties of 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline?
4,5-difluoro-2-(pyridin-3-ylmethyl)aniline has a molecular weight of 220.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(pyridin-3-ylmethyl)aniline is sourced from PubChem (CID 90291449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).