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

C13H12BrFN2S — CID 66423090

IUPACN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(Br)cc(-c2nc(CNC3CC3)cs2)c1
InChIInChI=1S/C13H12BrFN2S/c14-9-3-8(4-10(15)5-9)13-17-12(7-18-13)6-16-11-1-2-11/h3-5,7,11,16H,1-2,6H2
InChIKeyXYJIAXWCRIJCEM-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.96
Rot. Bonds4

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

N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (PubChem CID 66423090) has the molecular formula C13H12BrFN2S and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
PubChem CID66423090
Molecular FormulaC13H12BrFN2S
Molecular Weight327.22 g/mol
Exact Mass325.99
IUPAC NameN-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
SMILESFc1cc(Br)cc(-c2nc(CNC3CC3)cs2)c1
InChIInChI=1S/C13H12BrFN2S/c14-9-3-8(4-10(15)5-9)13-17-12(7-18-13)6-16-11-1-2-11/h3-5,7,11,16H,1-2,6H2
InChIKeyXYJIAXWCRIJCEM-UHFFFAOYSA-N
XLogP3.96
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-methylcyclohexan-1-amine
CID 43407865
N-[[2-(4-cyclopropylphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 79980823
N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 60716130
N-[[2-(7-bromo-1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281502
N-[[2-[(3,5-difluorophenyl)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61496393
N-[[2-(5-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61282037
N-[[2-(2,6-difluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281058
N-[[2-[3-(difluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 115528210
N-[[2-(4-methoxy-3-methylphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 55039282
N-[[2-(2-methylquinolin-6-yl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 105379279
4-[(2-phenyl-1,3-thiazol-4-yl)methylamino]cyclohexan-1-ol
CID 110878995
N-[[2-(4-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 61281503

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine (CID 66423090) is N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is Fc1cc(Br)cc(-c2nc(CNC3CC3)cs2)c1.
What is the InChIKey of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
The InChIKey is XYJIAXWCRIJCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2S/c14-9-3-8(4-10(15)5-9)13-17-12(7-18-13)6-16-11-1-2-11/h3-5,7,11,16H,1-2,6H2.
What are the key properties of N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine?
N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine has a molecular weight of 327.22 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-5-fluorophenyl)-1,3-thiazol-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66423090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).