N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine

C16H13F3IN5O — CID 25023709

IUPACN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine
SMILESNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKeyFPDWDLAITHFTTP-UHFFFAOYSA-N
MW475.21 g/mol
LogP3.87
Rot. Bonds6

About N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine

N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine (PubChem CID 25023709) has the molecular formula C16H13F3IN5O and a molecular weight of 475.21 g/mol. Its IUPAC name is N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine
PubChem CID25023709
Molecular FormulaC16H13F3IN5O
Molecular Weight475.21 g/mol
Exact Mass475.01
IUPAC NameN'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine
SMILESNCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1
InChIInChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)
InChIKeyFPDWDLAITHFTTP-UHFFFAOYSA-N
XLogP3.87
TPSA89.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.21
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine?
The IUPAC name of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine (CID 25023709) is N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine is NCCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1.
What is the InChIKey of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine?
The InChIKey is FPDWDLAITHFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25).
What are the key properties of N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine?
N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine has a molecular weight of 475.21 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)phenyl]-1,3,4-oxadiazol-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 25023709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).