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

C11H10BrFN2S — CID 115688112

IUPAC3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCc1csc(CNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H10BrFN2S/c1-7-6-16-11(15-7)5-14-8-2-3-10(13)9(12)4-8/h2-4,6,14H,5H2,1H3
InChIKeyBXSQDYVDJLCSEN-UHFFFAOYSA-N
MW301.18 g/mol
LogP3.97
Rot. Bonds3

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

3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline (PubChem CID 115688112) has the molecular formula C11H10BrFN2S and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
PubChem CID115688112
Molecular FormulaC11H10BrFN2S
Molecular Weight301.18 g/mol
Exact Mass299.97
IUPAC Name3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
SMILESCc1csc(CNc2ccc(F)c(Br)c2)n1
InChIInChI=1S/C11H10BrFN2S/c1-7-6-16-11(15-7)5-14-8-2-3-10(13)9(12)4-8/h2-4,6,14H,5H2,1H3
InChIKeyBXSQDYVDJLCSEN-UHFFFAOYSA-N
XLogP3.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992547
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 94280499
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-benzodioxol-5-amine
CID 79017133
3-bromo-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103706683
N-methyl-4-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzamide
CID 104769743
3-bromo-N-[(4-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 104775781
2,3,4,5,6-pentafluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 60706687
2-amino-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzonitrile
CID 113323900
3-bromo-4-fluoro-N-[(2-methylquinolin-6-yl)methyl]aniline
CID 105378667
4,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60733825
N-[4-[(3-bromo-4-fluoroanilino)methyl]-1,3-thiazol-2-yl]-N-ethylacetamide
CID 115909486
N-[4-[(4-methyl-1,3-thiazol-2-yl)methylamino]phenyl]methanesulfonamide
CID 115743550

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline (CID 115688112) is 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline is Cc1csc(CNc2ccc(F)c(Br)c2)n1.
What is the InChIKey of 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
The InChIKey is BXSQDYVDJLCSEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2S/c1-7-6-16-11(15-7)5-14-8-2-3-10(13)9(12)4-8/h2-4,6,14H,5H2,1H3.
What are the key properties of 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline?
3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline has a molecular weight of 301.18 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline is sourced from PubChem (CID 115688112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).