4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine

C13H18F3NOS — CID 115639279

IUPAC4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
SMILESCSCCCCNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-19-9-5-4-8-17-10-11-6-2-3-7-12(11)18-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3
InChIKeyDSXWCIVSTRDMPJ-UHFFFAOYSA-N
MW293.35 g/mol
LogP3.82
Rot. Bonds8

About 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine

4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine (PubChem CID 115639279) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
PubChem CID115639279
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
SMILESCSCCCCNCc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3NOS/c1-19-9-5-4-8-17-10-11-6-2-3-7-12(11)18-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3
InChIKeyDSXWCIVSTRDMPJ-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(trifluoromethoxy)phenyl]methyl]octan-1-amine
CID 115566606
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CID 103924217
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
3-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28726645
N',N'-dimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]ethane-1,2-diamine
CID 16775609
3-cyclopentyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 106008246
(E)-N-[[2-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 115629021
1-(2-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 60699442
3-(cyclopropylmethoxy)-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 29298732
2,3,3-trimethyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83142342
5,5,5-trifluoro-N-[(2-methoxyphenyl)methyl]pentan-1-amine
CID 115491458
3-[(4-methylsulfanylbutylamino)methyl]benzene-1,2-diol
CID 115978613

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The IUPAC name of 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine (CID 115639279) is 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The canonical SMILES for 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine is CSCCCCNCc1ccccc1OC(F)(F)F.
What is the InChIKey of 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
The InChIKey is DSXWCIVSTRDMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-19-9-5-4-8-17-10-11-6-2-3-7-12(11)18-13(14,15)16/h2-3,6-7,17H,4-5,8-10H2,1H3.
What are the key properties of 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine?
4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 115639279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).