4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile

C14H11F3N2S — CID 62844579

IUPAC4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C14H11F3N2S/c1-9(11-4-5-20-8-11)19-12-3-2-10(7-18)13(6-12)14(15,16)17/h2-6,8-9,19H,1H3
InChIKeyUSACHPNHSLAAMS-UHFFFAOYSA-N
MW296.32 g/mol
LogP4.81
Rot. Bonds3

About 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile

4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 62844579) has the molecular formula C14H11F3N2S and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID62844579
Molecular FormulaC14H11F3N2S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccsc1
InChIInChI=1S/C14H11F3N2S/c1-9(11-4-5-20-8-11)19-12-3-2-10(7-18)13(6-12)14(15,16)17/h2-6,8-9,19H,1H3
InChIKeyUSACHPNHSLAAMS-UHFFFAOYSA-N
XLogP4.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
CID 63426220
2-fluoro-5-(1-thiophen-3-ylethylamino)benzonitrile
CID 55058157
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 65484543
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 56583939
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62117730
N-(1-thiophen-3-ylethyl)-4-(trifluoromethoxy)aniline
CID 55032953
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103269916
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971

Frequently Asked Questions

What is the IUPAC name of 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile (CID 62844579) is 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile is CC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccsc1.
What is the InChIKey of 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is USACHPNHSLAAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2S/c1-9(11-4-5-20-8-11)19-12-3-2-10(7-18)13(6-12)14(15,16)17/h2-6,8-9,19H,1H3.
What are the key properties of 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile?
4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 296.32 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 62844579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).