2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile

C13H9F3N2S — CID 63243696

IUPAC2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccsc1
InChIInChI=1S/C13H9F3N2S/c14-13(15,16)11-1-2-12(10(5-11)6-17)18-7-9-3-4-19-8-9/h1-5,8,18H,7H2
InChIKeyUCBIGBANHNPFFK-UHFFFAOYSA-N
MW282.29 g/mol
LogP4.25
Rot. Bonds3

About 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile

2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 63243696) has the molecular formula C13H9F3N2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID63243696
Molecular FormulaC13H9F3N2S
Molecular Weight282.29 g/mol
Exact Mass282.04
IUPAC Name2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1ccsc1
InChIInChI=1S/C13H9F3N2S/c14-13(15,16)11-1-2-12(10(5-11)6-17)18-7-9-3-4-19-8-9/h1-5,8,18H,7H2
InChIKeyUCBIGBANHNPFFK-UHFFFAOYSA-N
XLogP4.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Fluoro-6-[(2-thienylmethyl)amino]benzonitrile
CID 566162
4-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 10446402
5-(2,2,4-Trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 23433542
1-(2,4-Dimethylphenyl)-3-(thiophen-2-ylmethyl)thiourea
CID 800329
3-Anilino-2-(3-thienyl)acrylonitrile
CID 2766384
2-(3-Thienyl)-3-(4-toluidino)acrylonitrile
CID 2766392
3-(3,4-Dimethylanilino)-2-(3-thienyl)acrylonitrile
CID 2766393
5-Methyl-4-(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 44354707
3-(2,2,4-Trimethyl-1,2-dihydro-quinolin-6-yl)-thiophene-2-carbonitrile
CID 44354756
4-Methyl-5-(2,2,4-trimethyl-1,2-dihydroquinolin-6-yl)thiophene-2-carbonitrile
CID 44354886
4-methyl-N-[(thiophen-2-yl)methyl]aniline
CID 914053
2-(trifluoromethyl)-N-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophen-2-yl]methyl]aniline
CID 155536241

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile (CID 63243696) is 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1ccsc1.
What is the InChIKey of 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is UCBIGBANHNPFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2S/c14-13(15,16)11-1-2-12(10(5-11)6-17)18-7-9-3-4-19-8-9/h1-5,8,18H,7H2.
What are the key properties of 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 282.29 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63243696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).