2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile

C12H8F3N3S — CID 143518096

IUPAC2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile
SMILESCNc1nc(C#N)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3N3S/c1-17-11-18-9(6-16)10(19-11)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyMCXJSDQNDCWLMY-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.74
Rot. Bonds2

About 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile

2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile (PubChem CID 143518096) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile
PubChem CID143518096
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile
SMILESCNc1nc(C#N)c(-c2cccc(C(F)(F)F)c2)s1
InChIInChI=1S/C12H8F3N3S/c1-17-11-18-9(6-16)10(19-11)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKeyMCXJSDQNDCWLMY-UHFFFAOYSA-N
XLogP3.74
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-4-(1,3-oxazol-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 143518004
4-methyl-N-nonyl-5-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 159455966
methyl 2-bromo-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylate
CID 66844262
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
5-[2-ethyl-5-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-2H-triazole-4-carbonitrile
CID 122478831
N-methyl-6-propan-2-yl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 62190938
2-methyl-4-[3-(trifluoromethyl)phenyl]benzonitrile
CID 134627253
[5-[3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 14091198
N-methyl-1-[4-propyl-2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114363499
N-methyl-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 6471602
N-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 93202751
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
CID 62929478

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile (CID 143518096) is 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile is CNc1nc(C#N)c(-c2cccc(C(F)(F)F)c2)s1.
What is the InChIKey of 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile?
The InChIKey is MCXJSDQNDCWLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c1-17-11-18-9(6-16)10(19-11)7-3-2-4-8(5-7)12(13,14)15/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile?
2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-[3-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 143518096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).