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

C14H16BrF2N3S — CID 106944961

IUPACN-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3S/c1-3-7-18-13(14-10(4-2)19-20-21-14)11-9(16)6-5-8(15)12(11)17/h5-6,13,18H,3-4,7H2,1-2H3
InChIKeyMXPWCJPFUFQMEF-UHFFFAOYSA-N
MW376.27 g/mol
LogP4.23
Rot. Bonds6

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

N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine (PubChem CID 106944961) has the molecular formula C14H16BrF2N3S and a molecular weight of 376.27 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
PubChem CID106944961
Molecular FormulaC14H16BrF2N3S
Molecular Weight376.27 g/mol
Exact Mass375.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1snnc1CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3S/c1-3-7-18-13(14-10(4-2)19-20-21-14)11-9(16)6-5-8(15)12(11)17/h5-6,13,18H,3-4,7H2,1-2H3
InChIKeyMXPWCJPFUFQMEF-UHFFFAOYSA-N
XLogP4.23
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 54.23
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-methylthiadiazol-5-yl)methyl]propan-1-amine
CID 106944775
N-[2-(2-bromo-5-fluorophenyl)-1-(4-ethylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105136841
N-[(3-bromo-2,6-difluorophenyl)-(1,3-thiazol-5-yl)methyl]propan-1-amine
CID 106942877
N-[(3-bromo-2,6-difluorophenyl)-(2,5-dimethylpyrazol-3-yl)methyl]propan-1-amine
CID 106944472
N-[(4-ethylthiadiazol-5-yl)-(4-methylphenyl)methyl]propan-1-amine
CID 105092612
N-[(4-fluoro-3-methylphenyl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 105143012
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-[(4-ethylthiadiazol-5-yl)-(2-methylphenyl)methyl]propan-1-amine
CID 105094965
N-[(4-ethylthiadiazol-5-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164387
N-[2-(3,4-difluorophenyl)-1-(4-ethylthiadiazol-5-yl)ethyl]propan-1-amine
CID 105176082
N-[(3-bromo-2,6-difluorophenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 106944924

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine (CID 106944961) is N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine is CCCNC(c1snnc1CC)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine?
The InChIKey is MXPWCJPFUFQMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3S/c1-3-7-18-13(14-10(4-2)19-20-21-14)11-9(16)6-5-8(15)12(11)17/h5-6,13,18H,3-4,7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine?
N-[(3-bromo-2,6-difluorophenyl)-(4-ethylthiadiazol-5-yl)methyl]propan-1-amine has a molecular weight of 376.27 g/mol, XLogP of 4.23, 6 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-ethylthiadiazol-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 106944961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).