N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine

C13H14ClF3N2S — CID 64549851

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
SMILESCCC1(C)CSC(Nc2cc(C(F)(F)F)ccc2Cl)=N1
InChIInChI=1S/C13H14ClF3N2S/c1-3-12(2)7-20-11(19-12)18-10-6-8(13(15,16)17)4-5-9(10)14/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeySCASZDHMWXHHTB-UHFFFAOYSA-N
MW322.78 g/mol
LogP5.04
Rot. Bonds2

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine (PubChem CID 64549851) has the molecular formula C13H14ClF3N2S and a molecular weight of 322.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
PubChem CID64549851
Molecular FormulaC13H14ClF3N2S
Molecular Weight322.78 g/mol
Exact Mass322.05
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine
SMILESCCC1(C)CSC(Nc2cc(C(F)(F)F)ccc2Cl)=N1
InChIInChI=1S/C13H14ClF3N2S/c1-3-12(2)7-20-11(19-12)18-10-6-8(13(15,16)17)4-5-9(10)14/h4-6H,3,7H2,1-2H3,(H,18,19)
InChIKeySCASZDHMWXHHTB-UHFFFAOYSA-N
XLogP5.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.78
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine (CID 64549851) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine is CCC1(C)CSC(Nc2cc(C(F)(F)F)ccc2Cl)=N1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
The InChIKey is SCASZDHMWXHHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2S/c1-3-12(2)7-20-11(19-12)18-10-6-8(13(15,16)17)4-5-9(10)14/h4-6H,3,7H2,1-2H3,(H,18,19).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine has a molecular weight of 322.78 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-ethyl-4-methyl-5H-1,3-thiazol-2-amine is sourced from PubChem (CID 64549851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).