N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine

C16H18BrFN2S — CID 61331208

IUPACN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H18BrFN2S/c1-2-19-15(10-7-8-12(18)11(17)9-10)16-20-13-5-3-4-6-14(13)21-16/h7-9,15,19H,2-6H2,1H3
InChIKeyWHEMMJXCAZTION-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.62
Rot. Bonds4

About N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine

N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine (PubChem CID 61331208) has the molecular formula C16H18BrFN2S and a molecular weight of 369.30 g/mol. Its IUPAC name is N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
PubChem CID61331208
Molecular FormulaC16H18BrFN2S
Molecular Weight369.30 g/mol
Exact Mass368.04
IUPAC NameN-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(F)c(Br)c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C16H18BrFN2S/c1-2-19-15(10-7-8-12(18)11(17)9-10)16-20-13-5-3-4-6-14(13)21-16/h7-9,15,19H,2-6H2,1H3
InChIKeyWHEMMJXCAZTION-UHFFFAOYSA-N
XLogP4.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine with MolForge

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Related Compounds

N-[(4-fluoro-3-methylphenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 62122591
N-[(4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331219
N-[(4-bromophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61331218
N-[(4-bromophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 61332383
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methyl]ethanamine
CID 79722120
1-(4-bromo-3-methylphenyl)-N-methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methanamine
CID 66478811
N-[(3-chloro-4-methoxyphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 65027030
N-[(4-cyclopropylphenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]ethanamine
CID 79972579
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(5-methylthiophen-2-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 61347366
N-[(5-chloro-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)methyl]propan-1-amine
CID 114859199
N-[5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl-(5-methylthiophen-2-yl)methyl]ethanamine
CID 61347365

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine (CID 61331208) is N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine is CCNC(c1ccc(F)c(Br)c1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
The InChIKey is WHEMMJXCAZTION-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2S/c1-2-19-15(10-7-8-12(18)11(17)9-10)16-20-13-5-3-4-6-14(13)21-16/h7-9,15,19H,2-6H2,1H3.
What are the key properties of N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine?
N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine has a molecular weight of 369.30 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-fluorophenyl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 61331208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).