3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine

C12H18F3N3S — CID 146091430

IUPAC3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H18F3N3S/c1-19-10-4-2-3-8(5-10)16-7-9-6-11(18-17-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3,(H,17,18)
InChIKeyYDXSIHQHKNISMY-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds4

About 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine

3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine (PubChem CID 146091430) has the molecular formula C12H18F3N3S and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine
PubChem CID146091430
Molecular FormulaC12H18F3N3S
Molecular Weight293.36 g/mol
Exact Mass293.12
IUPAC Name3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine
SMILESCSC1CCCC(NCc2cc(C(F)(F)F)n[nH]2)C1
InChIInChI=1S/C12H18F3N3S/c1-19-10-4-2-3-8(5-10)16-7-9-6-11(18-17-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3,(H,17,18)
InChIKeyYDXSIHQHKNISMY-UHFFFAOYSA-N
XLogP3.19
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,4-dithiepan-6-yl(methyl)[(5-propyl-1H-pyrazol-3-yl)methyl]amine
CID 50955270
N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]tetrahydro-2H-thiopyran-4-amine
CID 50962580
N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]tetrahydro-2H-thiopyran-4-amine
CID 50974668
N'-[1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethyl]ethane-1,2-diamine
CID 70458229
N-methyl-1-(3-(trifluoromethyl)-1H-pyrazol-5-yl)methanamine
CID 83846380
6-[3-(trifluoromethyl)-1H-pyrazol-5-yl]-1,2,3,6-tetrahydropyridine
CID 142088607
2,2,2-trifluoro-N-[(5-methyl-1H-pyrazol-3-yl)methyl]ethanamine
CID 61318545
N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-2,2,2-trifluoroethanamine
CID 62081089
2,2,2-trifluoro-N-[(3-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 62112869
N-ethyl-2-fluoro-1-(5-methyl-1H-pyrazol-3-yl)ethanamine
CID 83816269
N-[2-fluoro-1-(5-methyl-1H-pyrazol-3-yl)ethyl]propan-2-amine
CID 83817454
N-methyl-1-[3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanamine
CID 105446688

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine (CID 146091430) is 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine is CSC1CCCC(NCc2cc(C(F)(F)F)n[nH]2)C1.
What is the InChIKey of 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine?
The InChIKey is YDXSIHQHKNISMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3S/c1-19-10-4-2-3-8(5-10)16-7-9-6-11(18-17-9)12(13,14)15/h6,8,10,16H,2-5,7H2,1H3,(H,17,18).
What are the key properties of 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine?
3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine has a molecular weight of 293.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 146091430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).