2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile

C12H8F3N3S — CID 112556056

IUPAC2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cncs1
InChIInChI=1S/C12H8F3N3S/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2
InChIKeyNAEMROCKBNIVEW-UHFFFAOYSA-N
MW283.28 g/mol
LogP3.65
Rot. Bonds3

About 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile

2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile (PubChem CID 112556056) has the molecular formula C12H8F3N3S and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
PubChem CID112556056
Molecular FormulaC12H8F3N3S
Molecular Weight283.28 g/mol
Exact Mass283.04
IUPAC Name2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1NCc1cncs1
InChIInChI=1S/C12H8F3N3S/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2
InChIKeyNAEMROCKBNIVEW-UHFFFAOYSA-N
XLogP3.65
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-oxazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile
CID 112556069
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
2-[(4-bromo-5-methylthiophen-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 102837222
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 107143469
2-[(5-bromofuran-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911004
2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115693890
2-[(1-methylpyrazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 82873879
2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 62117165
2-(butylamino)-5-(trifluoromethyl)benzonitrile
CID 43153532
2-(3-cyanopropylamino)-5-(trifluoromethyl)benzonitrile
CID 112556126
2-[(2-ethyl-1,2,4-triazol-3-yl)methylamino]-5-(trifluoromethyl)benzonitrile
CID 115911129
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile (CID 112556056) is 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1NCc1cncs1.
What is the InChIKey of 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
The InChIKey is NAEMROCKBNIVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3S/c13-12(14,15)9-1-2-11(8(3-9)4-16)18-6-10-5-17-7-19-10/h1-3,5,7,18H,6H2.
What are the key properties of 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile?
2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile has a molecular weight of 283.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-thiazol-5-ylmethylamino)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 112556056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).