N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine

C13H14BrF2N3S — CID 106944775

IUPACN-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2N3S/c1-3-6-17-12(13-7(2)18-19-20-13)10-9(15)5-4-8(14)11(10)16/h4-5,12,17H,3,6H2,1-2H3
InChIKeyLLNMLAOEWZPTHY-UHFFFAOYSA-N
MW362.24 g/mol
LogP3.98
Rot. Bonds5

About N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine

N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine (PubChem CID 106944775) has the molecular formula C13H14BrF2N3S and a molecular weight of 362.24 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
PubChem CID106944775
Molecular FormulaC13H14BrF2N3S
Molecular Weight362.24 g/mol
Exact Mass361.01
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C13H14BrF2N3S/c1-3-6-17-12(13-7(2)18-19-20-13)10-9(15)5-4-8(14)11(10)16/h4-5,12,17H,3,6H2,1-2H3
InChIKeyLLNMLAOEWZPTHY-UHFFFAOYSA-N
XLogP3.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.24
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944961
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 106944472
N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
CID 106942877
N-[(3-bromo-2,6-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106944791
N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 106942976
N-[2-(5-bromo-2-fluorophenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105132035
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924
N-[2-(2-bromo-5-methoxyphenyl)-1-(4-methylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105151019
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
N-[(5-bromo-3-pyridinyl)-(2,6-difluoro-3-methylphenyl)methyl]propan-1-amine
CID 82802947
N-[(5-chloro-1-benzofuran-2-yl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 105185696
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine (CID 106944775) is N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine is CCCNC(c1snnc1C)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine?
The InChIKey is LLNMLAOEWZPTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N3S/c1-3-6-17-12(13-7(2)18-19-20-13)10-9(15)5-4-8(14)11(10)16/h4-5,12,17H,3,6H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine has a molecular weight of 362.24 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)-(4-methylthiadiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106944775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).