2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

C12H10F3NOS — CID 28979202

IUPAC2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccco1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h1-6H,7,16H2
InChIKeyNMIGKWURMABNJP-UHFFFAOYSA-N
MW273.28 g/mol
LogP4.17
Rot. Bonds3

About 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline

2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (PubChem CID 28979202) has the molecular formula C12H10F3NOS and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
PubChem CID28979202
Molecular FormulaC12H10F3NOS
Molecular Weight273.28 g/mol
Exact Mass273.04
IUPAC Name2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1SCc1ccco1
InChIInChI=1S/C12H10F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h1-6H,7,16H2
InChIKeyNMIGKWURMABNJP-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

2-[[4-(1,3-Dithiolan-2-yl)-2-nitrophenyl]sulfanylmethyl]furan
CID 2747653
3-Fluoro-4-(furan-2-ylmethylsulfanyl)aniline
CID 28979196
ethenylhydrazine;2-(furan-2-ylmethylsulfanyl)-N-methyl-3-(trifluoromethyl)aniline
CID 144838082
2,6-Difluoro-3-(furan-3-ylsulfonylmethyl)aniline
CID 148361401
4-(4-Fluorophenyl)-2-(furan-2-yl)-2,5-dihydro-1,5-benzothiazepine
CID 4119067
(E)-3-(furan-2-yl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]prop-2-enamide
CID 16623227
5-Fluoro-2-(furan-2-ylmethylsulfanyl)aniline
CID 28979200
4-(Furan-2-ylmethylsulfanyl)-2-(trifluoromethyl)aniline
CID 28979205
2-(2-Phenoxyethylsulfanyl)-5-(trifluoromethyl)aniline
CID 43251160
2-[(5-Methylfuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251164
2-[(5-Bromofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251165
2-[(5-Nitrofuran-2-yl)methylsulfanyl]-5-(trifluoromethyl)aniline
CID 43251166

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline (CID 28979202) is 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1SCc1ccco1.
What is the InChIKey of 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
The InChIKey is NMIGKWURMABNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NOS/c13-12(14,15)8-3-4-11(10(16)6-8)18-7-9-2-1-5-17-9/h1-6H,7,16H2.
What are the key properties of 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline?
2-(furan-2-ylmethylsulfanyl)-5-(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 2-(furan-2-ylmethylsulfanyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 28979202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).