3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline

C14H14ClF3N2S — CID 116698896

IUPAC3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(C)c(C(C)Nc2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H14ClF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,8,20H,1-3H3
InChIKeyPPMNNZWCAIMSFD-UHFFFAOYSA-N
MW334.79 g/mol
LogP5.61
Rot. Bonds3

About 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline

3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 116698896) has the molecular formula C14H14ClF3N2S and a molecular weight of 334.79 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID116698896
Molecular FormulaC14H14ClF3N2S
Molecular Weight334.79 g/mol
Exact Mass334.05
IUPAC Name3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCc1nc(C)c(C(C)Nc2cc(Cl)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C14H14ClF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,8,20H,1-3H3
InChIKeyPPMNNZWCAIMSFD-UHFFFAOYSA-N
XLogP5.61
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.79
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline (CID 116698896) is 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline is Cc1nc(C)c(C(C)Nc2cc(Cl)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is PPMNNZWCAIMSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-10(14(16,17)18)4-11(15)6-12/h4-6,8,20H,1-3H3.
What are the key properties of 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline?
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 334.79 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 116698896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).