2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

C15H9F4N3OS — CID 155581258

IUPAC2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F
InChIInChI=1S/C15H9F4N3OS/c16-11-7-9(3-6-12(11)20)14-22-21-13(24-14)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2
InChIKeyXFKUAFPATDFEJY-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.49
Rot. Bonds3

About 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline

2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 155581258) has the molecular formula C15H9F4N3OS and a molecular weight of 355.32 g/mol. Its IUPAC name is 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
PubChem CID155581258
Molecular FormulaC15H9F4N3OS
Molecular Weight355.32 g/mol
Exact Mass355.04
IUPAC Name2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
SMILESNc1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F
InChIInChI=1S/C15H9F4N3OS/c16-11-7-9(3-6-12(11)20)14-22-21-13(24-14)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2
InChIKeyXFKUAFPATDFEJY-UHFFFAOYSA-N
XLogP4.49
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Ethyl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
CID 155580439
2-(3-Fluoro-4-nitrophenyl)-5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazole
CID 155580544
2-Prop-1-en-2-yl-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline
CID 155580786
2-Fluoro-4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]aniline
CID 156361078
2-fluoro-N-[[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]methyl]aniline
CID 166558679
2-(3-Fluorophenyl)-5-(4-methoxyphenyl)-1,3,4-thiadiazole
CID 5145629
2-Methyl-5-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114252548
4-Methyl-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449795
5-(Trifluoromethyl)-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]aniline
CID 114449816
N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline
CID 169383977
5-Methoxy-2-(5-phenyl-1,3,4-thiadiazol-2-yl)aniline
CID 168446945
2-(4-Methoxyphenyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 11324438

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline (CID 155581258) is 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is Nc1ccc(-c2nnc(-c3ccc(OC(F)(F)F)cc3)s2)cc1F.
What is the InChIKey of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is XFKUAFPATDFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F4N3OS/c16-11-7-9(3-6-12(11)20)14-22-21-13(24-14)8-1-4-10(5-2-8)23-15(17,18)19/h1-7H,20H2.
What are the key properties of 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline?
2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 355.32 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 155581258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).