5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

C10H8BrFN4O3S — CID 103484074

IUPAC5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H8BrFN4O3S/c1-13-10-15-14-9(20-10)4-19-8-3-6(12)5(11)2-7(8)16(17)18/h2-3H,4H2,1H3,(H,13,15)
InChIKeyRTMVGWJHADVSPQ-UHFFFAOYSA-N
MW363.17 g/mol
LogP2.97
Rot. Bonds5

About 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine

5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 103484074) has the molecular formula C10H8BrFN4O3S and a molecular weight of 363.17 g/mol. Its IUPAC name is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID103484074
Molecular FormulaC10H8BrFN4O3S
Molecular Weight363.17 g/mol
Exact Mass361.95
IUPAC Name5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1
InChIInChI=1S/C10H8BrFN4O3S/c1-13-10-15-14-9(20-10)4-19-8-3-6(12)5(11)2-7(8)16(17)18/h2-3H,4H2,1H3,(H,13,15)
InChIKeyRTMVGWJHADVSPQ-UHFFFAOYSA-N
XLogP2.97
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.17
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromo-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 80614242
2-(4-bromo-5-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 66110128
[5-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 114418086
5-[(4-bromo-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 80614138
1-bromo-2-fluoro-4-(fluoromethoxy)-5-nitrobenzene
CID 118852889
[5-[(4-fluoro-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614218
5-[(4,5-dichloro-2-nitrophenoxy)methyl]-N-ethyl-1,3,4-thiadiazol-2-amine
CID 107501543
[5-[(4-methoxy-2-nitrophenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80613395
2-(4-bromo-5-fluoro-2-nitrophenoxy)ethanol
CID 103483928
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
2-(5-bromo-4-fluoro-2-nitrophenoxy)-N-methylethanamine
CID 116739714
1-bromo-2-fluoro-5-nitro-4-tetradecoxybenzene
CID 175497603

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine (CID 103484074) is 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is CNc1nnc(COc2cc(F)c(Br)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is RTMVGWJHADVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN4O3S/c1-13-10-15-14-9(20-10)4-19-8-3-6(12)5(11)2-7(8)16(17)18/h2-3H,4H2,1H3,(H,13,15).
What are the key properties of 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 363.17 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-5-fluoro-2-nitrophenoxy)methyl]-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 103484074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).