2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline

C12H16F3NS — CID 43134932

IUPAC2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCC(C)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NS/c1-8(2)5-6-17-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyJGKLPCBZMSIUKT-UHFFFAOYSA-N
MW263.33 g/mol
LogP4.43
Rot. Bonds4

About 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline

2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43134932) has the molecular formula C12H16F3NS and a molecular weight of 263.33 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43134932
Molecular FormulaC12H16F3NS
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
SMILESCC(C)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3NS/c1-8(2)5-6-17-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3
InChIKeyJGKLPCBZMSIUKT-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134972
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 61320071
N-[2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylethyl]acetamide
CID 43251149
[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
CID 74860130
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(2-methylpropyl)acetamide
CID 43247404
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
3-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 43251125
2-(2-pyridin-2-ylethylsulfanyl)-5-(trifluoromethyl)aniline
CID 60890511

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline (CID 43134932) is 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline is CC(C)CCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is JGKLPCBZMSIUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NS/c1-8(2)5-6-17-11-4-3-9(7-10(11)16)12(13,14)15/h3-4,7-8H,5-6,16H2,1-2H3.
What are the key properties of 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline?
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 263.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43134932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).