N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

C9H12F3N3S — CID 116615427

IUPACN-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-7-14-3-2-8(15-7)6-13-4-5-16-9(10,11)12/h2-3,13H,4-6H2,1H3
InChIKeyVCYIRNVSMKUDFT-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.13
Rot. Bonds5

About N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine

N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (PubChem CID 116615427) has the molecular formula C9H12F3N3S and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.

Molecular Properties

Compound NameN-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
PubChem CID116615427
Molecular FormulaC9H12F3N3S
Molecular Weight251.28 g/mol
Exact Mass251.07
IUPAC NameN-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
SMILESCc1nccc(CNCCSC(F)(F)F)n1
InChIInChI=1S/C9H12F3N3S/c1-7-14-3-2-8(15-7)6-13-4-5-16-9(10,11)12/h2-3,13H,4-6H2,1H3
InChIKeyVCYIRNVSMKUDFT-UHFFFAOYSA-N
XLogP2.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
CID 107445412
N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
N-[(2-methylpyrimidin-4-yl)methyl]-2-propan-2-ylsulfonylethanamine
CID 106723335
2-(2-methylprop-2-enoxy)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114465996
N-methyl-3-[(2-methylpyrimidin-4-yl)methylamino]propanamide
CID 62326409
7-methyl-N-[(2-methylpyrimidin-4-yl)methyl]octan-1-amine
CID 62747506
2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 106397557
N-[(2-methylpyrimidin-4-yl)methyl]-1-quinolin-2-ylmethanamine
CID 61016402
2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]acetamide
CID 106236339
2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 62748782

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The IUPAC name of N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine (CID 116615427) is N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine.
What is the SMILES notation for N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The canonical SMILES for N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is Cc1nccc(CNCCSC(F)(F)F)n1.
What is the InChIKey of N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
The InChIKey is VCYIRNVSMKUDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3S/c1-7-14-3-2-8(15-7)6-13-4-5-16-9(10,11)12/h2-3,13H,4-6H2,1H3.
What are the key properties of N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine?
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine has a molecular weight of 251.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine is sourced from PubChem (CID 116615427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).