2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole

C15H7F4N3O3S — CID 155580544

IUPAC2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F
InChIInChI=1S/C15H7F4N3O3S/c16-11-7-9(3-6-12(11)22(23)24)14-21-20-13(26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H
InChIKeyLTDNWVSDIBEMRR-UHFFFAOYSA-N
MW385.30 g/mol
LogP4.82
Rot. Bonds4

About 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole

2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole (PubChem CID 155580544) has the molecular formula C15H7F4N3O3S and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole
PubChem CID155580544
Molecular FormulaC15H7F4N3O3S
Molecular Weight385.30 g/mol
Exact Mass385.01
IUPAC Name2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole
SMILESO=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F
InChIInChI=1S/C15H7F4N3O3S/c16-11-7-9(3-6-12(11)22(23)24)14-21-20-13(26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H
InChIKeyLTDNWVSDIBEMRR-UHFFFAOYSA-N
XLogP4.82
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole (CID 155580544) is 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole is O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole?
The InChIKey is LTDNWVSDIBEMRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F4N3O3S/c16-11-7-9(3-6-12(11)22(23)24)14-21-20-13(26-14)8-1-4-10(5-2-8)25-15(17,18)19/h1-7H.
What are the key properties of 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole?
2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole has a molecular weight of 385.30 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole is sourced from PubChem (CID 155580544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).