4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile

C14H12F3N3S — CID 104577255

IUPAC4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(CNc1ccc(C#N)c(C(F)(F)F)c1)c1nccs1
InChIInChI=1S/C14H12F3N3S/c1-9(13-19-4-5-21-13)8-20-11-3-2-10(7-18)12(6-11)14(15,16)17/h2-6,9,20H,8H2,1H3
InChIKeyZDYSHCALUKNYJU-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.25
Rot. Bonds4

About 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile

4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 104577255) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID104577255
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(CNc1ccc(C#N)c(C(F)(F)F)c1)c1nccs1
InChIInChI=1S/C14H12F3N3S/c1-9(13-19-4-5-21-13)8-20-11-3-2-10(7-18)12(6-11)14(15,16)17/h2-6,9,20H,8H2,1H3
InChIKeyZDYSHCALUKNYJU-UHFFFAOYSA-N
XLogP4.25
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 114127699
3-[[4-cyano-3-(trifluoromethyl)anilino]methyl]pentanoic acid
CID 81066678
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-[2-[methyl(propan-2-yl)amino]ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62641516
4-(3-propan-2-yloxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 133381984
2-fluoro-6-[2-(1,3-thiazol-2-yl)propylamino]benzonitrile
CID 104577319
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-(1,3-thiazol-2-yl)propan-1-amine
CID 104588751
1-[3-[4-cyano-3-(trifluoromethyl)anilino]-2-methylpropyl]pyrazole-4-carbonitrile
CID 174163143
4-[2-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 133326030
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile (CID 104577255) is 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile is CC(CNc1ccc(C#N)c(C(F)(F)F)c1)c1nccs1.
What is the InChIKey of 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is ZDYSHCALUKNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-9(13-19-4-5-21-13)8-20-11-3-2-10(7-18)12(6-11)14(15,16)17/h2-6,9,20H,8H2,1H3.
What are the key properties of 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile?
4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 311.33 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-thiazol-2-yl)propylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 104577255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).