2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine

C13H13F2N3 — CID 114954480

IUPAC2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1ccncc1CNc1c(F)cc(N)cc1F
InChIInChI=1S/C13H13F2N3/c1-8-2-3-17-6-9(8)7-18-13-11(14)4-10(16)5-12(13)15/h2-6,18H,7,16H2,1H3
InChIKeyVFDDFZKQCIFCDZ-UHFFFAOYSA-N
MW249.26 g/mol
LogP2.86
Rot. Bonds3

About 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine

2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine (PubChem CID 114954480) has the molecular formula C13H13F2N3 and a molecular weight of 249.26 g/mol. Its IUPAC name is 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
PubChem CID114954480
Molecular FormulaC13H13F2N3
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Name2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine
SMILESCc1ccncc1CNc1c(F)cc(N)cc1F
InChIInChI=1S/C13H13F2N3/c1-8-2-3-17-6-9(8)7-18-13-11(14)4-10(16)5-12(13)15/h2-6,18H,7,16H2,1H3
InChIKeyVFDDFZKQCIFCDZ-UHFFFAOYSA-N
XLogP2.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 52.86
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

2-N-[(4-methyl-3-pyridinyl)methyl]pyridine-2,4-diamine
CID 114954576
4,6-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]pyrimidin-2-amine
CID 114956711
4-ethoxy-5-fluoro-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 114954536
4-chloro-3-methyl-2-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,2-diamine
CID 112740911
N-[(4-methyl-3-pyridinyl)methyl]pyridin-4-amine
CID 114956500
3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
CID 114700430
5-iodo-N-[(4-methyl-3-pyridinyl)methyl]pyrimidin-2-amine
CID 114956718
3,5-difluoro-4-hydrazinyl-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114957550
5-amino-2-fluoro-N-[(4-methyl-3-pyridinyl)methyl]benzamide
CID 114954363
2-amino-4-[(4-methyl-3-pyridinyl)methylamino]benzenesulfonamide
CID 114954565
4-N-[(4-methyl-3-pyridinyl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114957965
3-methyl-5-N-[(4-methyl-3-pyridinyl)methyl]isoquinoline-5,8-diamine
CID 102713713

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The IUPAC name of 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine (CID 114954480) is 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine.
What is the SMILES notation for 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The canonical SMILES for 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine is Cc1ccncc1CNc1c(F)cc(N)cc1F.
What is the InChIKey of 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
The InChIKey is VFDDFZKQCIFCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3/c1-8-2-3-17-6-9(8)7-18-13-11(14)4-10(16)5-12(13)15/h2-6,18H,7,16H2,1H3.
What are the key properties of 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine?
2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine has a molecular weight of 249.26 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-1-N-[(4-methyl-3-pyridinyl)methyl]benzene-1,4-diamine is sourced from PubChem (CID 114954480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).