N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

C12H12BrFN2S — CID 79709820

IUPACN-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1cc(F)cc(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrFN2S/c1-8(12-15-2-3-17-12)16-7-9-4-10(13)6-11(14)5-9/h2-6,8,16H,7H2,1H3
InChIKeyOQAUTTBCYWRXCE-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.90
Rot. Bonds4

About N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine

N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (PubChem CID 79709820) has the molecular formula C12H12BrFN2S and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
PubChem CID79709820
Molecular FormulaC12H12BrFN2S
Molecular Weight315.21 g/mol
Exact Mass313.99
IUPAC NameN-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
SMILESCC(NCc1cc(F)cc(Br)c1)c1nccs1
InChIInChI=1S/C12H12BrFN2S/c1-8(12-15-2-3-17-12)16-7-9-4-10(13)6-11(14)5-9/h2-6,8,16H,7H2,1H3
InChIKeyOQAUTTBCYWRXCE-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

N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599696
N-[(3-fluoro-4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63867557
(1R)-N-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-yl)ethanamine
CID 95366218
N-[(3-bromo-4-chlorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 83235908
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 64990503
N-[(3,4-dimethylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599165
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63612175
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 114326972
N-[(3-bromo-5-fluorophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 103893585
N-[(4-tert-butylphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63600035
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
N-[(3,4-dimethoxyphenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63599693

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine (CID 79709820) is N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is CC(NCc1cc(F)cc(Br)c1)c1nccs1.
What is the InChIKey of N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is OQAUTTBCYWRXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2S/c1-8(12-15-2-3-17-12)16-7-9-4-10(13)6-11(14)5-9/h2-6,8,16H,7H2,1H3.
What are the key properties of N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine?
N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)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 N-[(3-bromo-5-fluorophenyl)methyl]-1-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 79709820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).