3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine

C12H16F3NS — CID 43753414

IUPAC3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCc1ccc(SC(CCN)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H16F3NS/c1-8-3-4-10(9(2)7-8)17-11(5-6-16)12(13,14)15/h3-4,7,11H,5-6,16H2,1-2H3
InChIKeyVADRJCZZIDMMQZ-UHFFFAOYSA-N
MW263.33 g/mol
LogP3.68
Rot. Bonds4

About 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine

3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine (PubChem CID 43753414) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
PubChem CID43753414
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine
SMILESCc1ccc(SC(CCN)C(F)(F)F)c(C)c1
InChIInChI=1S/C12H16F3NS/c1-8-3-4-10(9(2)7-8)17-11(5-6-16)12(13,14)15/h3-4,7,11H,5-6,16H2,1-2H3
InChIKeyVADRJCZZIDMMQZ-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4,4-trifluoro-3-(4-methylphenyl)sulfanylbutan-1-amine
CID 43753407
4,4,4-trifluoro-3-(2-methylfuran-3-yl)sulfanylbutan-1-amine
CID 107781113
3-(4-fluoro-2-methylphenyl)sulfanylbutan-1-amine
CID 117032656
3,3,3-trifluoro-2-(2-methylphenyl)sulfanylpropan-1-amine
CID 60891622
2,4-dimethyl-1-(2,2,2-trifluoroethylsulfanyl)benzene
CID 141285232
2-amino-2-(2,4-dimethylphenyl)sulfanylethanol
CID 117034623
2,4-dimethyl-1-(trifluoromethylsulfanyl)benzene;ethane
CID 143231440
3-amino-3-(2,4-dimethylphenyl)sulfanylpropanoic acid
CID 117034735
acetylene;(2,4-dimethylphenyl)sulfanylmethanamine
CID 142030262
[5-(2,4-dimethylphenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]methanamine
CID 63756678
4,4,4-trifluoro-3-(2-methoxy-4-methylphenoxy)butan-1-amine
CID 43753296
(1R)-3-amino-1-(2,4-dimethylphenyl)propan-1-ol
CID 93182212

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine (CID 43753414) is 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine is Cc1ccc(SC(CCN)C(F)(F)F)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is VADRJCZZIDMMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-8-3-4-10(9(2)7-8)17-11(5-6-16)12(13,14)15/h3-4,7,11H,5-6,16H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine?
3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 263.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 43753414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).