4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline

C13H12F3N3S — CID 81117556

IUPAC4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1ccnc(SCc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-7-9-2-3-10(17)6-11(9)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyCQOWZIKYFKTNIN-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.68
Rot. Bonds3

About 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline

4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline (PubChem CID 81117556) has the molecular formula C13H12F3N3S and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
PubChem CID81117556
Molecular FormulaC13H12F3N3S
Molecular Weight299.32 g/mol
Exact Mass299.07
IUPAC Name4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline
SMILESCc1ccnc(SCc2ccc(N)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-7-9-2-3-10(17)6-11(9)13(14,15)16/h2-6H,7,17H2,1H3
InChIKeyCQOWZIKYFKTNIN-UHFFFAOYSA-N
XLogP3.68
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline (CID 81117556) is 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline is Cc1ccnc(SCc2ccc(N)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
The InChIKey is CQOWZIKYFKTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3S/c1-8-4-5-18-12(19-8)20-7-9-2-3-10(17)6-11(9)13(14,15)16/h2-6H,7,17H2,1H3.
What are the key properties of 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline?
4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline has a molecular weight of 299.32 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81117556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).