5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine

C16H12F3IN4S — CID 10457673

IUPAC5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)s1
InChIInChI=1S/C16H12F3IN4S/c1-2-21-16-24-23-15(25-16)9-4-5-10(17)13(19)14(9)22-12-6-3-8(20)7-11(12)18/h3-7,22H,2H2,1H3,(H,21,24)
InChIKeyBVIQSWRTNXBZHE-UHFFFAOYSA-N
MW476.27 g/mol
LogP5.40
Rot. Bonds5

About 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine

5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine (PubChem CID 10457673) has the molecular formula C16H12F3IN4S and a molecular weight of 476.27 g/mol. Its IUPAC name is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine
PubChem CID10457673
Molecular FormulaC16H12F3IN4S
Molecular Weight476.27 g/mol
Exact Mass475.98
IUPAC Name5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine
SMILESCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)s1
InChIInChI=1S/C16H12F3IN4S/c1-2-21-16-24-23-15(25-16)9-4-5-10(17)13(19)14(9)22-12-6-3-8(20)7-11(12)18/h3-7,22H,2H2,1H3,(H,21,24)
InChIKeyBVIQSWRTNXBZHE-UHFFFAOYSA-N
XLogP5.40
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.27
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine (CID 10457673) is 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine is CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)s1.
What is the InChIKey of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
The InChIKey is BVIQSWRTNXBZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3IN4S/c1-2-21-16-24-23-15(25-16)9-4-5-10(17)13(19)14(9)22-12-6-3-8(20)7-11(12)18/h3-7,22H,2H2,1H3,(H,21,24).
What are the key properties of 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine?
5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine has a molecular weight of 476.27 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-N-ethyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 10457673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).