4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline

C13H13FN2 — CID 107593692

IUPAC4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline
SMILESCc1cc(F)c(Cc2ccncc2)cc1N
InChIInChI=1S/C13H13FN2/c1-9-6-12(14)11(8-13(9)15)7-10-2-4-16-5-3-10/h2-6,8H,7,15H2,1H3
InChIKeyDPDGVOSJLMQDIJ-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.70
Rot. Bonds2

About 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline

4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline (PubChem CID 107593692) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline
PubChem CID107593692
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline
SMILESCc1cc(F)c(Cc2ccncc2)cc1N
InChIInChI=1S/C13H13FN2/c1-9-6-12(14)11(8-13(9)15)7-10-2-4-16-5-3-10/h2-6,8H,7,15H2,1H3
InChIKeyDPDGVOSJLMQDIJ-UHFFFAOYSA-N
XLogP2.70
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline (CID 107593692) is 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline is Cc1cc(F)c(Cc2ccncc2)cc1N.
What is the InChIKey of 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline?
The InChIKey is DPDGVOSJLMQDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c1-9-6-12(14)11(8-13(9)15)7-10-2-4-16-5-3-10/h2-6,8H,7,15H2,1H3.
What are the key properties of 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline?
4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline has a molecular weight of 216.26 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methyl-5-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 107593692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).