4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine

C12H16F3NOS — CID 81195470

IUPAC4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9(16)5-6-18(17)8-10-3-2-4-11(7-10)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyLURSAWMLKKIYIA-UHFFFAOYSA-N
MW279.33 g/mol
LogP2.69
Rot. Bonds5

About 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine

4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine (PubChem CID 81195470) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
PubChem CID81195470
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine
SMILESCC(N)CCS(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NOS/c1-9(16)5-6-18(17)8-10-3-2-4-11(7-10)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3
InChIKeyLURSAWMLKKIYIA-UHFFFAOYSA-N
XLogP2.69
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
1-[(4-tert-butylphenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 51113119
1-[(3-fluorophenyl)methylsulfinylmethyl]-3-(trifluoromethyl)benzene
CID 47022782
1-[[(S)-(3-methoxyphenyl)methylsulfinyl]methyl]-3-(trifluoromethyl)benzene
CID 94812111
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
4-[(4-iodophenyl)methylsulfinyl]butan-2-amine
CID 81194469
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 55095731
5-methyl-3-[[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]methyl]-1,2-oxazole
CID 95593600
3-amino-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 119737530
3-fluoro-4-[3-(trifluoromethyl)phenyl]butan-2-amine
CID 105495790
1-[(3-fluorophenyl)methylsulfinyl]propan-2-amine
CID 81189316
(2R)-N-propyl-2-[(S)-[3-(trifluoromethyl)phenyl]methylsulfinyl]propanamide
CID 95330378

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine (CID 81195470) is 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine is CC(N)CCS(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine?
The InChIKey is LURSAWMLKKIYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-9(16)5-6-18(17)8-10-3-2-4-11(7-10)12(13,14)15/h2-4,7,9H,5-6,8,16H2,1H3.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine?
4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine has a molecular weight of 279.33 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylsulfinyl]butan-2-amine is sourced from PubChem (CID 81195470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).