4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine

C13H18F3NO2S — CID 123569878

IUPAC4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(SC)cc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2S/c1-18-12-9(5-3-4-6-17)7-10(20-2)8-11(12)19-13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyJAHAHQASHSRBJU-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.60
Rot. Bonds7

About 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine

4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine (PubChem CID 123569878) has the molecular formula C13H18F3NO2S and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine
PubChem CID123569878
Molecular FormulaC13H18F3NO2S
Molecular Weight309.35 g/mol
Exact Mass309.10
IUPAC Name4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine
SMILESCOc1c(CCCCN)cc(SC)cc1OC(F)(F)F
InChIInChI=1S/C13H18F3NO2S/c1-18-12-9(5-3-4-6-17)7-10(20-2)8-11(12)19-13(14,15)16/h7-8H,3-6,17H2,1-2H3
InChIKeyJAHAHQASHSRBJU-UHFFFAOYSA-N
XLogP3.60
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]butan-1-amine
CID 117407119
4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
4-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]butan-1-amine
CID 117359967
4-[3-(1,1-difluoroethyl)-2-methoxy-5-methylphenyl]butan-1-amine
CID 117396648
4-[5-chloro-2-methoxy-3-(trifluoromethyl)phenyl]butan-1-amine
CID 117452182
1-methoxy-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 170999445
1-fluoro-4-methylsulfanyl-2-(trifluoromethoxy)benzene
CID 123833545
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
4-(4-fluoro-2-methoxyphenyl)butan-1-amine
CID 117287200
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
4-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)butan-1-amine
CID 117386233

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine?
The IUPAC name of 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine (CID 123569878) is 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine.
What is the SMILES notation for 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine?
The canonical SMILES for 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine is COc1c(CCCCN)cc(SC)cc1OC(F)(F)F.
What is the InChIKey of 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine?
The InChIKey is JAHAHQASHSRBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2S/c1-18-12-9(5-3-4-6-17)7-10(20-2)8-11(12)19-13(14,15)16/h7-8H,3-6,17H2,1-2H3.
What are the key properties of 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine?
4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine has a molecular weight of 309.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-methylsulfanyl-3-(trifluoromethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 123569878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).