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

C12H10BrF3N2S — CID 54868704

IUPAC4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccc(Br)c(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10BrF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3
InChIKeyPJLKRHVFNSHGMR-UHFFFAOYSA-N
MW351.19 g/mol
LogP4.84
Rot. Bonds3

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

4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 54868704) has the molecular formula C12H10BrF3N2S and a molecular weight of 351.19 g/mol. Its IUPAC name is 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID54868704
Molecular FormulaC12H10BrF3N2S
Molecular Weight351.19 g/mol
Exact Mass349.97
IUPAC Name4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCc1ncc(CNc2ccc(Br)c(C(F)(F)F)c2)s1
InChIInChI=1S/C12H10BrF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3
InChIKeyPJLKRHVFNSHGMR-UHFFFAOYSA-N
XLogP4.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.19
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline (CID 54868704) is 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline is Cc1ncc(CNc2ccc(Br)c(C(F)(F)F)c2)s1.
What is the InChIKey of 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is PJLKRHVFNSHGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2S/c1-7-17-5-9(19-7)6-18-8-2-3-11(13)10(4-8)12(14,15)16/h2-5,18H,6H2,1H3.
What are the key properties of 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline?
4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 351.19 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 54868704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).