3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

C13H18F3NOS — CID 115711616

IUPAC3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCC(CCNCc1cccc(C(F)(F)F)c1)S(C)=O
InChIInChI=1S/C13H18F3NOS/c1-10(19(2)18)6-7-17-9-11-4-3-5-12(8-11)13(14,15)16/h3-5,8,10,17H,6-7,9H2,1-2H3
InChIKeyLZMSRWUJHWAMSE-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.95
Rot. Bonds6

About 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine

3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 115711616) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID115711616
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCC(CCNCc1cccc(C(F)(F)F)c1)S(C)=O
InChIInChI=1S/C13H18F3NOS/c1-10(19(2)18)6-7-17-9-11-4-3-5-12(8-11)13(14,15)16/h3-5,8,10,17H,6-7,9H2,1-2H3
InChIKeyLZMSRWUJHWAMSE-UHFFFAOYSA-N
XLogP2.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.95
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

N-[(3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711826
N-propan-2-yl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 60761684
N-ethyl-3-methyl-4-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 81019957
N-[2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]acetamide
CID 28684436
N-(3-methylsulfinylbutyl)-4-(trifluoromethyl)pyridin-2-amine
CID 115715774
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
4-chloro-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 66089921
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
3-[[3-(trifluoromethyl)phenyl]methylamino]propanamide
CID 43090002
1-(2-iodopropyl)-3-(trifluoromethyl)benzene
CID 135032501
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
2-propoxy-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 106451262

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 115711616) is 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is CC(CCNCc1cccc(C(F)(F)F)c1)S(C)=O.
What is the InChIKey of 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is LZMSRWUJHWAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-10(19(2)18)6-7-17-9-11-4-3-5-12(8-11)13(14,15)16/h3-5,8,10,17H,6-7,9H2,1-2H3.
What are the key properties of 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine?
3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 293.35 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfinyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 115711616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).