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

C14H14BrF3N2S — CID 63751601

IUPAC4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1nc(C)c(C(C)Nc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C14H14BrF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-4-10(15)6-11(12)14(16,17)18/h4-6,8,20H,1-3H3
InChIKeyXCPKYCPTAVXXAO-UHFFFAOYSA-N
MW379.25 g/mol
LogP5.71
Rot. Bonds3

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

4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (PubChem CID 63751601) has the molecular formula C14H14BrF3N2S and a molecular weight of 379.25 g/mol. Its IUPAC name is 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
PubChem CID63751601
Molecular FormulaC14H14BrF3N2S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
SMILESCc1nc(C)c(C(C)Nc2ccc(Br)cc2C(F)(F)F)s1
InChIInChI=1S/C14H14BrF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-4-10(15)6-11(12)14(16,17)18/h4-6,8,20H,1-3H3
InChIKeyXCPKYCPTAVXXAO-UHFFFAOYSA-N
XLogP5.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.25
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 82707659
4-bromo-N-[1-(3-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 60792050
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,4-difluoroaniline
CID 63751891
4-bromo-N-[1-(4-bromothiophen-2-yl)ethyl]-2-(trifluoromethyl)aniline
CID 107354244
4-bromo-2,6-dichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750764
2-tert-butyl-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63751782
4-bromo-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]-2-(trifluoromethyl)aniline
CID 65197070
3-bromo-4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]benzonitrile
CID 63752283
4-bromo-N-[1-(2-methylphenyl)ethyl]-2-(trifluoromethyl)aniline
CID 60790956
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-iodo-2-methylaniline
CID 63752277
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline (CID 63751601) is 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is Cc1nc(C)c(C(C)Nc2ccc(Br)cc2C(F)(F)F)s1.
What is the InChIKey of 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
The InChIKey is XCPKYCPTAVXXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF3N2S/c1-7-13(21-9(3)19-7)8(2)20-12-5-4-10(15)6-11(12)14(16,17)18/h4-6,8,20H,1-3H3.
What are the key properties of 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline?
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline has a molecular weight of 379.25 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63751601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).