N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine

C15H17BrF2N2S — CID 107539423

IUPACN-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nc(C)cs1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H17BrF2N2S/c1-3-6-19-12(7-13-20-9(2)8-21-13)10-4-5-11(17)15(18)14(10)16/h4-5,8,12,19H,3,6-7H2,1-2H3
InChIKeyQZDYACCMCZSMOU-UHFFFAOYSA-N
MW375.28 g/mol
LogP4.78
Rot. Bonds6

About N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine

N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine (PubChem CID 107539423) has the molecular formula C15H17BrF2N2S and a molecular weight of 375.28 g/mol. Its IUPAC name is N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
PubChem CID107539423
Molecular FormulaC15H17BrF2N2S
Molecular Weight375.28 g/mol
Exact Mass374.03
IUPAC NameN-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1nc(C)cs1)c1ccc(F)c(F)c1Br
InChIInChI=1S/C15H17BrF2N2S/c1-3-6-19-12(7-13-20-9(2)8-21-13)10-4-5-11(17)15(18)14(10)16/h4-5,8,12,19H,3,6-7H2,1-2H3
InChIKeyQZDYACCMCZSMOU-UHFFFAOYSA-N
XLogP4.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-fluoro-4-methylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105019318
1-(2-bromo-3,4-difluorophenyl)-N-propylbutan-1-amine
CID 107539429
N-[1-(2-ethylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105019191
1-(2-bromo-3,4-difluorophenyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-ethylethanamine
CID 107539237
N-[1-(4-methoxy-2-methylphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 65318369
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 106645514
N-[2-(4-methyl-1,3-thiazol-2-yl)-1-thiophen-2-ylethyl]propan-1-amine
CID 62796371
N-[1-(1,5-dimethylpyrazol-4-yl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine
CID 105171430
N-[2-(4-methyl-1,3-thiazol-2-yl)-1-(2,4,6-trimethylphenyl)ethyl]propan-1-amine
CID 105019392
1-(2,5-dichlorophenyl)-N-ethyl-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 62797403
1-(2,5-difluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)-N-propylpropan-2-amine
CID 62796725
2-(4-methyl-1,3-thiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanol
CID 55155228

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine (CID 107539423) is N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine is CCCNC(Cc1nc(C)cs1)c1ccc(F)c(F)c1Br.
What is the InChIKey of N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine?
The InChIKey is QZDYACCMCZSMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2N2S/c1-3-6-19-12(7-13-20-9(2)8-21-13)10-4-5-11(17)15(18)14(10)16/h4-5,8,12,19H,3,6-7H2,1-2H3.
What are the key properties of N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine?
N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine has a molecular weight of 375.28 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bromo-3,4-difluorophenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107539423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).