2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

C12H10F3NS — CID 55119114

IUPAC2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H10F3NS/c1-7-2-3-17-11(7)6-16-10-5-8(13)4-9(14)12(10)15/h2-5,16H,6H2,1H3
InChIKeyFLGRAAPNFOAVHL-UHFFFAOYSA-N
MW257.28 g/mol
LogP4.09
Rot. Bonds3

About 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline

2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (PubChem CID 55119114) has the molecular formula C12H10F3NS and a molecular weight of 257.28 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
PubChem CID55119114
Molecular FormulaC12H10F3NS
Molecular Weight257.28 g/mol
Exact Mass257.05
IUPAC Name2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
SMILESCc1ccsc1CNc1cc(F)cc(F)c1F
InChIInChI=1S/C12H10F3NS/c1-7-2-3-17-11(7)6-16-10-5-8(13)4-9(14)12(10)15/h2-5,16H,6H2,1H3
InChIKeyFLGRAAPNFOAVHL-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645876
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 34014238
5-fluoro-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-2-amine
CID 115750019
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
2,3,5-trifluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 55119019
1-N-[(3-ethylthiophen-2-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 113325349
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 61229964
2,3,5-trifluoro-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 62810852
N,4-dimethyl-3-[(3-methylthiophen-2-yl)methylamino]benzamide
CID 43726884
5-bromo-N-[(3-chlorothiophen-2-yl)methyl]-4-fluoro-2-methylaniline
CID 112749369
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline (CID 55119114) is 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is Cc1ccsc1CNc1cc(F)cc(F)c1F.
What is the InChIKey of 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
The InChIKey is FLGRAAPNFOAVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NS/c1-7-2-3-17-11(7)6-16-10-5-8(13)4-9(14)12(10)15/h2-5,16H,6H2,1H3.
What are the key properties of 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline?
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline has a molecular weight of 257.28 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 55119114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).