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

C14H12F3N3S — CID 115733686

IUPAC2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(C(C)Nc2ccc(C(F)(F)F)cc2C#N)s1
InChIInChI=1S/C14H12F3N3S/c1-8-7-19-13(21-8)9(2)20-12-4-3-11(14(15,16)17)5-10(12)6-18/h3-5,7,9,20H,1-2H3
InChIKeyFLKLRKNBKXAINI-UHFFFAOYSA-N
MW311.33 g/mol
LogP4.52
Rot. Bonds3

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

2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115733686) has the molecular formula C14H12F3N3S and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115733686
Molecular FormulaC14H12F3N3S
Molecular Weight311.33 g/mol
Exact Mass311.07
IUPAC Name2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile
SMILESCc1cnc(C(C)Nc2ccc(C(F)(F)F)cc2C#N)s1
InChIInChI=1S/C14H12F3N3S/c1-8-7-19-13(21-8)9(2)20-12-4-3-11(14(15,16)17)5-10(12)6-18/h3-5,7,9,20H,1-2H3
InChIKeyFLKLRKNBKXAINI-UHFFFAOYSA-N
XLogP4.52
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile (CID 115733686) is 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is Cc1cnc(C(C)Nc2ccc(C(F)(F)F)cc2C#N)s1.
What is the InChIKey of 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is FLKLRKNBKXAINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3S/c1-8-7-19-13(21-8)9(2)20-12-4-3-11(14(15,16)17)5-10(12)6-18/h3-5,7,9,20H,1-2H3.
What are the key properties of 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile?
2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile has a molecular weight of 311.33 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115733686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).