4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine

C13H18F3NS — CID 90212889

IUPAC4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCSc1cc(CCCCN)cc(C)c1C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-9-7-10(5-3-4-6-17)8-11(18-2)12(9)13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyALIOCHTWOOQHQT-UHFFFAOYSA-N
MW277.36 g/mol
LogP4.02
Rot. Bonds5

About 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine

4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine (PubChem CID 90212889) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine
PubChem CID90212889
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine
SMILESCSc1cc(CCCCN)cc(C)c1C(F)(F)F
InChIInChI=1S/C13H18F3NS/c1-9-7-10(5-3-4-6-17)8-11(18-2)12(9)13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyALIOCHTWOOQHQT-UHFFFAOYSA-N
XLogP4.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-methyl-3-methylsulfanylphenyl)propan-1-amine
CID 117285805
3-(4-fluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117288827
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine
CID 146212921
5-(4-aminobutyl)-2-fluoro-3-methylbenzonitrile
CID 90212561
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
5-(4-aminobutyl)-2-methylsulfanylphenol
CID 117302194
3-(3,5-difluoro-4-methylphenyl)propan-1-amine
CID 117280226
5-(bromomethyl)-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 171016848
1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
CID 118527280
4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
CID 118527567
5-[4-fluoro-3-methylsulfanyl-5-(trifluoromethyl)phenyl]pentan-2-amine
CID 123889780

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine (CID 90212889) is 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine is CSc1cc(CCCCN)cc(C)c1C(F)(F)F.
What is the InChIKey of 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine?
The InChIKey is ALIOCHTWOOQHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9-7-10(5-3-4-6-17)8-11(18-2)12(9)13(14,15)16/h7-8H,3-6,17H2,1-2H3.
What are the key properties of 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine?
4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-methylsulfanyl-4-(trifluoromethyl)phenyl]butan-1-amine is sourced from PubChem (CID 90212889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).