4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C13H10F3N3S — CID 60941189

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1
InChIInChI=1S/C13H10F3N3S/c1-8-18-6-10(20-8)7-19-12-3-2-9(5-17)4-11(12)13(14,15)16/h2-4,6,19H,7H2,1H3
InChIKeyNYEUBLLRCYZFQN-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.95
Rot. Bonds3

About 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 60941189) has the molecular formula C13H10F3N3S and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID60941189
Molecular FormulaC13H10F3N3S
Molecular Weight297.31 g/mol
Exact Mass297.05
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1
InChIInChI=1S/C13H10F3N3S/c1-8-18-6-10(20-8)7-19-12-3-2-9(5-17)4-11(12)13(14,15)16/h2-4,6,19H,7H2,1H3
InChIKeyNYEUBLLRCYZFQN-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 60941189) is 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile is Cc1ncc(CNc2ccc(C#N)cc2C(F)(F)F)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is NYEUBLLRCYZFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3S/c1-8-18-6-10(20-8)7-19-12-3-2-9(5-17)4-11(12)13(14,15)16/h2-4,6,19H,7H2,1H3.
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 297.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60941189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).