2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline

C9H7F6NS — CID 43134972

IUPAC2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC(F)(F)F
InChIInChI=1S/C9H7F6NS/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
InChIKeyWMOKEFOPBRRXKH-UHFFFAOYSA-N
MW275.22 g/mol
LogP3.94
Rot. Bonds2

About 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline

2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 43134972) has the molecular formula C9H7F6NS and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID43134972
Molecular FormulaC9H7F6NS
Molecular Weight275.22 g/mol
Exact Mass275.02
IUPAC Name2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCC(F)(F)F
InChIInChI=1S/C9H7F6NS/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2
InChIKeyWMOKEFOPBRRXKH-UHFFFAOYSA-N
XLogP3.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 53.94
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-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl-trifluoroboranuide
CID 63704203
2-(methoxymethylsulfanyl)-5-(trifluoromethyl)aniline
CID 65364388
2-(2-aminopropylsulfanyl)-5-(trifluoromethyl)aniline
CID 102689474
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetamide
CID 43134958
2-(3-methylbutylsulfanyl)-5-(trifluoromethyl)aniline
CID 43134932
2-pentylsulfanyl-5-(trifluoromethyl)aniline
CID 43134930
2-but-2-enylsulfanyl-5-(trifluoromethyl)aniline
CID 74860130
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]sulfanyl-N-carbamoylacetamide
CID 43247407
2-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 106994699
2-[2-amino-4-(trifluoromethyl)phenyl]sulfanyl-N,N-diethylacetamide
CID 43247403

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline (CID 43134972) is 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is WMOKEFOPBRRXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F6NS/c10-8(11,12)4-17-7-2-1-5(3-6(7)16)9(13,14)15/h1-3H,4,16H2.
What are the key properties of 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline has a molecular weight of 275.22 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 43134972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).