4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine

C13H18F3NOS — CID 115639972

IUPAC4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCSCCC(C)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-10(7-8-19-2)17-9-11-3-5-12(6-4-11)18-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyXIZRIDAUXNUYNF-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds7

About 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine

4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine (PubChem CID 115639972) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine
PubChem CID115639972
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine
SMILESCSCCC(C)NCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NOS/c1-10(7-8-19-2)17-9-11-3-5-12(6-4-11)18-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3
InChIKeyXIZRIDAUXNUYNF-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 115640046
N-[(3,4-difluorophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115640064
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
N-[4-[(4-methylsulfanylbutan-2-ylamino)methyl]phenyl]acetamide
CID 115639969
2-methyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 134162201
(2S)-3-methyl-2-[[4-(trifluoromethoxy)phenyl]methylamino]butanoic acid
CID 120510495
N-propan-2-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 115576057
(1R)-1-pyridin-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28647890
N-(2-methylpropoxy)-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 82709084
2-fluoro-5-[(4-methylsulfanylbutan-2-ylamino)methyl]benzonitrile
CID 107880447
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The IUPAC name of 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine (CID 115639972) is 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine is CSCCC(C)NCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
The InChIKey is XIZRIDAUXNUYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-10(7-8-19-2)17-9-11-3-5-12(6-4-11)18-13(14,15)16/h3-6,10,17H,7-9H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine?
4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine has a molecular weight of 293.35 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 115639972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).