4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline

C13H18F3NS — CID 116533990

IUPAC4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCSc1ccc(NC(C)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-10(4-3-9-13(14,15)16)17-11-5-7-12(18-2)8-6-11/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyRYCCWZQEBMVGMD-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.94
Rot. Bonds6

About 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline

4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116533990) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116533990
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCSc1ccc(NC(C)CCCC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-10(4-3-9-13(14,15)16)17-11-5-7-12(18-2)8-6-11/h5-8,10,17H,3-4,9H2,1-2H3
InChIKeyRYCCWZQEBMVGMD-UHFFFAOYSA-N
XLogP4.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-propan-2-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534013
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
N-(5-methylhexan-2-yl)-4-methylsulfanylaniline
CID 43110507
3-fluoro-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534048
4-(1,2,4-triazol-1-yl)-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534569
N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 116534020
N-(6,6,6-trifluorohexan-2-yl)-1H-indol-5-amine
CID 116534107
4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
2-N,2-N-diethyl-5-N-(6,6,6-trifluorohexan-2-yl)pyridine-2,5-diamine
CID 116534337
5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
CID 115517454
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534427
2-fluoro-6-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116535087

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116533990) is 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline is CSc1ccc(NC(C)CCCC(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is RYCCWZQEBMVGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-10(4-3-9-13(14,15)16)17-11-5-7-12(18-2)8-6-11/h5-8,10,17H,3-4,9H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline?
4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 277.36 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116533990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).