4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine

C14H20F3NOS — CID 115893114

IUPAC4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-10(8-9-20(3)19)18-11(2)12-6-4-5-7-13(12)14(15,16)17/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyPAPSUMIPXMWUFV-UHFFFAOYSA-N
MW307.38 g/mol
LogP3.51
Rot. Bonds6

About 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine

4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine (PubChem CID 115893114) has the molecular formula C14H20F3NOS and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine
PubChem CID115893114
Molecular FormulaC14H20F3NOS
Molecular Weight307.38 g/mol
Exact Mass307.12
IUPAC Name4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine
SMILESCC(CCS(C)=O)NC(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C14H20F3NOS/c1-10(8-9-20(3)19)18-11(2)12-6-4-5-7-13(12)14(15,16)17/h4-7,10-11,18H,8-9H2,1-3H3
InChIKeyPAPSUMIPXMWUFV-UHFFFAOYSA-N
XLogP3.51
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-methylsulfinylbutan-2-amine
CID 115893189
(2S)-4-[(R)-methylsulfinyl]-N-[[2-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 95975680
4-methylsulfinyl-N-[1-(2-nitrophenyl)ethyl]butan-2-amine
CID 115893071
2-[1-[2-(trifluoromethyl)phenyl]ethylamino]propane-1,3-diol
CID 65310633
N-[1-[2-(trifluoromethyl)phenyl]ethyl]hexan-3-amine
CID 63476565
(1S)-1-phenyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 59906761
3-hydroxy-N-[1-[2-(trifluoromethyl)phenyl]ethyl]propane-1-sulfinamide
CID 143904359
N-[(1R)-1-thiophen-2-ylethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 81398630
3-[1-[2-(trifluoromethyl)phenyl]ethylamino]pentanenitrile
CID 62647462
N-(dicyclopropylmethyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 43111630
4-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]pentan-1-amine
CID 63452516
N-[1-(1-benzothiophen-2-yl)ethyl]-4-methylsulfinylbutan-2-amine
CID 114910082

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine (CID 115893114) is 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine is CC(CCS(C)=O)NC(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine?
The InChIKey is PAPSUMIPXMWUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NOS/c1-10(8-9-20(3)19)18-11(2)12-6-4-5-7-13(12)14(15,16)17/h4-7,10-11,18H,8-9H2,1-3H3.
What are the key properties of 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine?
4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine has a molecular weight of 307.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]butan-2-amine is sourced from PubChem (CID 115893114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).