4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine

C13H18F3NS — CID 113399602

IUPAC4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
SMILESCSCCC(C)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-10(8-9-18-2)17-12(13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyVFJUDXRABTZRLV-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.02
Rot. Bonds6

About 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine

4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine (PubChem CID 113399602) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
PubChem CID113399602
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
SMILESCSCCC(C)NC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-10(8-9-18-2)17-12(13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeyVFJUDXRABTZRLV-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
CID 113493950
N-(4-methylsulfanylbutan-2-yl)-4-phenylbutan-2-amine
CID 115639050
7-methyl-N-(2,2,2-trifluoro-1-phenylethyl)octan-1-amine
CID 107814952
N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115663825
3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 115905872
2,2,2-trifluoro-N-[(1R)-1-(4-methylphenyl)ethyl]-1-phenylethanamine
CID 81348788
4-methylsulfanyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 65193662
N-(2,2,2-trifluoro-1-phenylethyl)octan-4-amine
CID 106024462
(2R)-2-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]ethanol
CID 10946349
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
N-(2,2-dimethyl-1-phenylpropyl)hex-5-en-2-amine
CID 113437849
4-methyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]pentanamide
CID 52652867

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine?
The IUPAC name of 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine (CID 113399602) is 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine?
The canonical SMILES for 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine is CSCCC(C)NC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine?
The InChIKey is VFJUDXRABTZRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-10(8-9-18-2)17-12(13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine?
4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine has a molecular weight of 277.36 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine is sourced from PubChem (CID 113399602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).