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

C13H18F3NS — CID 113493950

IUPAC3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-10(18-2)8-9-17-12(13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeySBVFYKXKKXCISQ-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.02
Rot. Bonds6

About 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine

3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine (PubChem CID 113493950) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
PubChem CID113493950
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine
SMILESCSC(C)CCNC(c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-10(18-2)8-9-17-12(13(14,15)16)11-6-4-3-5-7-11/h3-7,10,12,17H,8-9H2,1-2H3
InChIKeySBVFYKXKKXCISQ-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

7-methyl-N-(2,2,2-trifluoro-1-phenylethyl)octan-1-amine
CID 107814952
N-[(4-fluorophenyl)-phenylmethyl]-3-methylsulfanylbutan-1-amine
CID 115676736
4-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-2-amine
CID 113399602
3-methylsulfanyl-N-[phenyl(pyridin-4-yl)methyl]butan-1-amine
CID 115971802
2-[(2,2,2-trifluoro-1-phenylethyl)amino]acetic acid
CID 54593024
2,2,2-trifluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-1-phenylethanamine
CID 114467427
N-tert-butyl-3-[(2,2,2-trifluoro-1-phenylethyl)amino]propanamide
CID 115750835
N-(2,2,2-trifluoro-1-phenylethyl)prop-2-en-1-amine
CID 62046108
3-(3-methylsulfanylbutylamino)-2-phenylpropanoic acid
CID 113493975
N-(2,2,2-trifluoro-1-phenylethyl)octan-4-amine
CID 106024462
N-[1-[3-(difluoromethyl)phenyl]-2,2,2-trifluoroethyl]propan-1-amine
CID 115528827
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine (CID 113493950) is 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine is CSC(C)CCNC(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine?
The InChIKey is SBVFYKXKKXCISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-10(18-2)8-9-17-12(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 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine?
3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-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 3-methylsulfanyl-N-(2,2,2-trifluoro-1-phenylethyl)butan-1-amine is sourced from PubChem (CID 113493950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).