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

C13H10F3N3S — CID 138043177

IUPAC4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nc(C(F)(F)F)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C13H10F3N3S/c1-8(10-4-2-9(6-17)3-5-10)18-12-19-11(7-20-12)13(14,15)16/h2-5,7-8H,1H3,(H,18,19)
InChIKeyOCJMVIHIGJJRIO-UHFFFAOYSA-N
MW297.31 g/mol
LogP4.21
Rot. Bonds3

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

4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile (PubChem CID 138043177) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile
PubChem CID138043177
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile
SMILESCC(Nc1nc(C(F)(F)F)cs1)c1ccc(C#N)cc1
InChIInChI=1S/C13H10F3N3S/c1-8(10-4-2-9(6-17)3-5-10)18-12-19-11(7-20-12)13(14,15)16/h2-5,7-8H,1H3,(H,18,19)
InChIKeyOCJMVIHIGJJRIO-UHFFFAOYSA-N
XLogP4.21
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-phenylethyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 53443796
4-[1-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]ethyl]benzonitrile
CID 107304750
4-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]ethyl]benzonitrile
CID 82795079
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal
CID 87085958
4-[1-[(3,5,6-trifluoro-2-pyridinyl)amino]ethyl]benzonitrile
CID 106192772
sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate
CID 178064344
6-[[(1S)-1-(4-cyanophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 93318179
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzonitrile
CID 61490433
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
CID 82818775
4-[1-[(6-methyl-2-pyridinyl)amino]ethyl]benzonitrile
CID 54936470
2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butan-1-ol
CID 133365985

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile (CID 138043177) is 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile is CC(Nc1nc(C(F)(F)F)cs1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile?
The InChIKey is OCJMVIHIGJJRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c1-8(10-4-2-9(6-17)3-5-10)18-12-19-11(7-20-12)13(14,15)16/h2-5,7-8H,1H3,(H,18,19).
What are the key properties of 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile?
4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile has a molecular weight of 297.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 138043177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).