4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline

C12H10F3NOS — CID 54936000

IUPAC4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(SCc2ccco2)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9/h1-6H,7,16H2
InChIKeyJGCCJXATXJBSAO-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.17
Rot. Bonds3

About 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline

4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline (PubChem CID 54936000) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline
PubChem CID54936000
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline
SMILESNc1ccc(SCc2ccco2)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9/h1-6H,7,16H2
InChIKeyJGCCJXATXJBSAO-UHFFFAOYSA-N
XLogP4.17
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Fluoro-4-(furan-2-ylmethylsulfanyl)aniline
CID 28979196
2,6-Difluoro-3-(furan-3-ylsulfonylmethyl)aniline
CID 148361401
5-Fluoro-2-(furan-2-ylmethylsulfanyl)aniline
CID 28979200
2-(Furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
CID 28979202
4-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)aniline
CID 28979205
2-[(5-Methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251164
2-[(5-Bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251165
Methyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43303475
Methyl 3-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-2-carboxylate
CID 43303482
Ethyl 2-[(4-amino-2-fluorophenyl)sulfanylmethyl]furan-3-carboxylate
CID 43303656
3-Fluoro-4-[(5-methylfuran-2-yl)methylsulfanyl]aniline
CID 43303711
4-Fluoro-2-(furan-2-ylmethylsulfanylmethyl)aniline
CID 43443965

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline (CID 54936000) is 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline is Nc1ccc(SCc2ccco2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline?
The InChIKey is JGCCJXATXJBSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c13-12(14,15)10-6-8(16)3-4-11(10)18-7-9-2-1-5-17-9/h1-6H,7,16H2.
What are the key properties of 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline?
4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline has a molecular weight of 273.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethylsulfanyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 54936000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).