2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine

C13H13F2N3 — CID 63750057

IUPAC2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2ccccn2)c(C(F)F)c1
InChIInChI=1S/C13H13F2N3/c14-13(15)11-7-9(16)4-5-12(11)18-8-10-3-1-2-6-17-10/h1-7,13,18H,8,16H2
InChIKeyFXBHEPDDEYQURL-UHFFFAOYSA-N
MW249.26 g/mol
LogP3.21
Rot. Bonds4

About 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine

2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine (PubChem CID 63750057) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
PubChem CID63750057
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
SMILESNc1ccc(NCc2ccccn2)c(C(F)F)c1
InChIInChI=1S/C13H13F2N3/c14-13(15)11-7-9(16)4-5-12(11)18-8-10-3-1-2-6-17-10/h1-7,13,18H,8,16H2
InChIKeyFXBHEPDDEYQURL-UHFFFAOYSA-N
XLogP3.21
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-(2-pyridin-2-ylethoxy)aniline
CID 63734475
2-N-(pyridin-2-ylmethyl)pyrimidine-2,5-diamine
CID 61146429
1-N-[(3-bromophenyl)methyl]-2-(difluoromethyl)benzene-1,4-diamine
CID 63734257
2-[4-amino-2-(pyridin-2-ylmethylamino)phenoxy]ethanol
CID 22026541
6-chloro-2-N-(pyridin-2-ylmethyl)pyridine-2,4-diamine
CID 104923669
2-(difluoromethyl)-1-N-(2,2,2-trifluoroethyl)benzene-1,4-diamine
CID 63749720
2,3-difluoro-4-(pyridin-2-ylmethylamino)benzenecarbothioamide
CID 107934445
2-chloro-4-iodo-N-(pyridin-2-ylmethyl)aniline
CID 43733694
4-fluoro-2-iodo-N-(pyridin-2-ylmethyl)aniline
CID 79769623
2-chloro-N-(pyridin-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 43714578
3-fluoro-4-(pyridin-2-ylmethyl)aniline
CID 54086416
4-nitro-1-N-(pyridin-2-ylmethyl)benzene-1,2-diamine
CID 62506127

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine?
The IUPAC name of 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine (CID 63750057) is 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine?
The canonical SMILES for 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine is Nc1ccc(NCc2ccccn2)c(C(F)F)c1.
What is the InChIKey of 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine?
The InChIKey is FXBHEPDDEYQURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3/c14-13(15)11-7-9(16)4-5-12(11)18-8-10-3-1-2-6-17-10/h1-7,13,18H,8,16H2.
What are the key properties of 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine?
2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine has a molecular weight of 249.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine is sourced from PubChem (CID 63750057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).