2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine

C11H16F3N3S — CID 65040788

IUPAC2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESCc1nc(SCCNCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C11H16F3N3S/c1-7-8(2)16-10(17-9(7)3)18-5-4-15-6-11(12,13)14/h15H,4-6H2,1-3H3
InChIKeyJDUFIGSDOUKUMZ-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.65
Rot. Bonds5

About 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine

2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine (PubChem CID 65040788) has the molecular formula C11H16F3N3S and a molecular weight of 279.33 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
PubChem CID65040788
Molecular FormulaC11H16F3N3S
Molecular Weight279.33 g/mol
Exact Mass279.10
IUPAC Name2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine
SMILESCc1nc(SCCNCC(F)(F)F)nc(C)c1C
InChIInChI=1S/C11H16F3N3S/c1-7-8(2)16-10(17-9(7)3)18-5-4-15-6-11(12,13)14/h15H,4-6H2,1-3H3
InChIKeyJDUFIGSDOUKUMZ-UHFFFAOYSA-N
XLogP2.65
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.65
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

N-(propan-2-ylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2449001
4,6-Dimethyl-5-trifluoromethyl-2-trifluoromethylthiopyrimidine
CID 23237309
5-sec-butyl-6-ethyl-2-methylthio-N-(2,2,2-trifluoroethyl)pyrimidine-4-amine
CID 68950116
N-[(1S)-1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
CID 88440521
N-[(1R)-1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
CID 88440984
N-[1-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)ethyl]-2,2-difluoroethanamine
CID 123436615
ethane;4,5,6-trimethyl-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 143946840
4-(Difluoromethyl)-6-ethynyl-5-methyl-2-methylsulfanylpyrimidine
CID 172371176
N-ethyl-4,5,6-trimethylpyrimidin-2-amine
CID 12403677
N-(2,2,2-trifluoroethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8354801
N-(2,2,2-trifluoroethylcarbamoyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 8735031
5-fluoro-6-methyl-2-(2-methylpropylsulfanyl)-N-propylpyrimidin-4-amine
CID 14622221

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine (CID 65040788) is 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine is Cc1nc(SCCNCC(F)(F)F)nc(C)c1C.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine?
The InChIKey is JDUFIGSDOUKUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3S/c1-7-8(2)16-10(17-9(7)3)18-5-4-15-6-11(12,13)14/h15H,4-6H2,1-3H3.
What are the key properties of 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine?
2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine has a molecular weight of 279.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]ethanamine is sourced from PubChem (CID 65040788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).