2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline

C11H12F3NS — CID 74860130

IUPAC2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
SMILESCC=CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NS/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h2-5,7H,6,15H2,1H3
InChIKeyVEZKTTIMZQKUSU-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.96
Rot. Bonds3

About 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline

2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline (PubChem CID 74860130) has the molecular formula C11H12F3NS and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
PubChem CID74860130
Molecular FormulaC11H12F3NS
Molecular Weight247.29 g/mol
Exact Mass247.06
IUPAC Name2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
SMILESCC=CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NS/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h2-5,7H,6,15H2,1H3
InChIKeyVEZKTTIMZQKUSU-UHFFFAOYSA-N
XLogP3.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
2-(pyrimidin-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 55108394
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-[(3-methyl-2-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 115982023
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 43251149

Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline (CID 74860130) is 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline is CC=CCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is VEZKTTIMZQKUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NS/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h2-5,7H,6,15H2,1H3.
What are the key properties of 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline?
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 247.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 74860130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).