4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline

C12H11F2N3 — CID 165438930

IUPAC4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline
SMILESCc1cc(C(F)F)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C12H11F2N3/c1-7-6-10(11(13)14)17-12(16-7)8-2-4-9(15)5-3-8/h2-6,11H,15H2,1H3
InChIKeyFNYSWECZJIJHFQ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.97
Rot. Bonds2

About 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline

4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline (PubChem CID 165438930) has the molecular formula C12H11F2N3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline
PubChem CID165438930
Molecular FormulaC12H11F2N3
Molecular Weight235.24 g/mol
Exact Mass235.09
IUPAC Name4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline
SMILESCc1cc(C(F)F)nc(-c2ccc(N)cc2)n1
InChIInChI=1S/C12H11F2N3/c1-7-6-10(11(13)14)17-12(16-7)8-2-4-9(15)5-3-8/h2-6,11H,15H2,1H3
InChIKeyFNYSWECZJIJHFQ-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline?
The IUPAC name of 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline (CID 165438930) is 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline.
What is the SMILES notation for 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline?
The canonical SMILES for 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline is Cc1cc(C(F)F)nc(-c2ccc(N)cc2)n1.
What is the InChIKey of 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline?
The InChIKey is FNYSWECZJIJHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3/c1-7-6-10(11(13)14)17-12(16-7)8-2-4-9(15)5-3-8/h2-6,11H,15H2,1H3.
What are the key properties of 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline?
4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline has a molecular weight of 235.24 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethyl)-6-methylpyrimidin-2-yl]aniline is sourced from PubChem (CID 165438930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).