1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine

C12H12BrFN2S — CID 103778187

IUPAC1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
SMILESCC(NCc1nccs1)c1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2S/c1-8(16-7-12-15-4-5-17-12)10-3-2-9(14)6-11(10)13/h2-6,8,16H,7H2,1H3
InChIKeyWBFXPEGUPSWITN-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.90
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine

1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine (PubChem CID 103778187) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
PubChem CID103778187
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
SMILESCC(NCc1nccs1)c1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2S/c1-8(16-7-12-15-4-5-17-12)10-3-2-9(14)6-11(10)13/h2-6,8,16H,7H2,1H3
InChIKeyWBFXPEGUPSWITN-UHFFFAOYSA-N
XLogP3.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-fluoro-2-methoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 63001482
1-(4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284818
(1R)-1-(3-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81369918
1-(3-bromothiophen-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61284444
1-(2-bromo-4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 103778055
1-(2,4-dimethylphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61285816
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
1-(2-bromo-4-fluorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 103776784
(1S)-1-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81377691
(1S)-1-(2-methoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81397203
(1S)-1-(3-bromophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81380969
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine (CID 103778187) is 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine is CC(NCc1nccs1)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
The InChIKey is WBFXPEGUPSWITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-8(16-7-12-15-4-5-17-12)10-3-2-9(14)6-11(10)13/h2-6,8,16H,7H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine?
1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine has a molecular weight of 315.21 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine is sourced from PubChem (CID 103778187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).