3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline

C12H12FN3 — CID 126787180

IUPAC3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline
SMILESCc1ccnc(CNc2cccc(F)c2)n1
InChIInChI=1S/C12H12FN3/c1-9-5-6-14-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3
InChIKeyOGWDESXCFOZZMB-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.54
Rot. Bonds3

About 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline

3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline (PubChem CID 126787180) has the molecular formula C12H12FN3 and a molecular weight of 217.25 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline
PubChem CID126787180
Molecular FormulaC12H12FN3
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline
SMILESCc1ccnc(CNc2cccc(F)c2)n1
InChIInChI=1S/C12H12FN3/c1-9-5-6-14-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3
InChIKeyOGWDESXCFOZZMB-UHFFFAOYSA-N
XLogP2.54
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline?
The IUPAC name of 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline (CID 126787180) is 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline is Cc1ccnc(CNc2cccc(F)c2)n1.
What is the InChIKey of 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline?
The InChIKey is OGWDESXCFOZZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3/c1-9-5-6-14-12(16-9)8-15-11-4-2-3-10(13)7-11/h2-7,15H,8H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline?
3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline has a molecular weight of 217.25 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methylpyrimidin-2-yl)methyl]aniline is sourced from PubChem (CID 126787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).