2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

C13H12F3NOS — CID 55118351

IUPAC2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C13H12F3NOS/c1-19-7-9-3-2-8(18-9)6-17-13-5-11(15)10(14)4-12(13)16/h2-5,17H,6-7H2,1H3
InChIKeyZSLLPJLZQQFGPK-UHFFFAOYSA-N
MW287.31 g/mol
LogP4.17
Rot. Bonds5

About 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline

2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (PubChem CID 55118351) has the molecular formula C13H12F3NOS and a molecular weight of 287.31 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
PubChem CID55118351
Molecular FormulaC13H12F3NOS
Molecular Weight287.31 g/mol
Exact Mass287.06
IUPAC Name2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
SMILESCSCc1ccc(CNc2cc(F)c(F)cc2F)o1
InChIInChI=1S/C13H12F3NOS/c1-19-7-9-3-2-8(18-9)6-17-13-5-11(15)10(14)4-12(13)16/h2-5,17H,6-7H2,1H3
InChIKeyZSLLPJLZQQFGPK-UHFFFAOYSA-N
XLogP4.17
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
4-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-(trifluoromethyl)aniline
CID 43760268
2-bromo-5-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 82761059
5-bromo-2-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43787920
4-fluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-nitroaniline
CID 43781463
N-[(5-bromo-2-fluorophenyl)methyl]-1-[5-(methylsulfanylmethyl)furan-2-yl]methanamine
CID 60957657
5-bromo-2-chloro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 62913568
2,2-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]propan-1-amine
CID 61166436
3,4-dimethyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762015
2,4-dibromo-5-methoxy-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 103411489
2-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]benzonitrile
CID 43762446
4-bromo-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43762796

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The IUPAC name of 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline (CID 55118351) is 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The canonical SMILES for 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is CSCc1ccc(CNc2cc(F)c(F)cc2F)o1.
What is the InChIKey of 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
The InChIKey is ZSLLPJLZQQFGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NOS/c1-19-7-9-3-2-8(18-9)6-17-13-5-11(15)10(14)4-12(13)16/h2-5,17H,6-7H2,1H3.
What are the key properties of 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline?
2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline has a molecular weight of 287.31 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline is sourced from PubChem (CID 55118351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).