N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline

C11H11FIN3O — CID 122156366

IUPACN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline
SMILESCCc1nnc(CNc2cccc(F)c2I)o1
InChIInChI=1S/C11H11FIN3O/c1-2-9-15-16-10(17-9)6-14-8-5-3-4-7(12)11(8)13/h3-5,14H,2,6H2,1H3
InChIKeyLGJWHIAWUPLIJP-UHFFFAOYSA-N
MW347.13 g/mol
LogP2.99
Rot. Bonds4

About N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline

N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline (PubChem CID 122156366) has the molecular formula C11H11FIN3O and a molecular weight of 347.13 g/mol. Its IUPAC name is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline
PubChem CID122156366
Molecular FormulaC11H11FIN3O
Molecular Weight347.13 g/mol
Exact Mass346.99
IUPAC NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline
SMILESCCc1nnc(CNc2cccc(F)c2I)o1
InChIInChI=1S/C11H11FIN3O/c1-2-9-15-16-10(17-9)6-14-8-5-3-4-7(12)11(8)13/h3-5,14H,2,6H2,1H3
InChIKeyLGJWHIAWUPLIJP-UHFFFAOYSA-N
XLogP2.99
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.13
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline?
The IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline (CID 122156366) is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline?
The canonical SMILES for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline is CCc1nnc(CNc2cccc(F)c2I)o1.
What is the InChIKey of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline?
The InChIKey is LGJWHIAWUPLIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3O/c1-2-9-15-16-10(17-9)6-14-8-5-3-4-7(12)11(8)13/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline?
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline has a molecular weight of 347.13 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-2-iodoaniline is sourced from PubChem (CID 122156366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).