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

C11H11FIN3O — CID 84587001

IUPACN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline
SMILESCCc1nc(CNc2ccc(F)cc2I)no1
InChIInChI=1S/C11H11FIN3O/c1-2-11-15-10(16-17-11)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,2,6H2,1H3
InChIKeyTXFOXGAOAONEFY-UHFFFAOYSA-N
MW347.13 g/mol
LogP2.99
Rot. Bonds4

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

N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline (PubChem CID 84587001) has the molecular formula C11H11FIN3O and a molecular weight of 347.13 g/mol. Its IUPAC name is N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline
PubChem CID84587001
Molecular FormulaC11H11FIN3O
Molecular Weight347.13 g/mol
Exact Mass346.99
IUPAC NameN-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline
SMILESCCc1nc(CNc2ccc(F)cc2I)no1
InChIInChI=1S/C11H11FIN3O/c1-2-11-15-10(16-17-11)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,2,6H2,1H3
InChIKeyTXFOXGAOAONEFY-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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Related Compounds

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
N-(2,4-difluorophenyl)-3-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propanamide
CID 6623913
N-(2,4-difluorophenyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 39894724
N-(2,5-difluorophenyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 40320506
N-(3,5-difluorophenyl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 40335233
N-(2-fluorophenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxamide
CID 49745143
N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 51075886
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53562482
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-3-phenylurea
CID 53566494
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 53574019
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 53591060
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 53603769

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline?
The IUPAC name of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline (CID 84587001) is N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline.
What is the SMILES notation for N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline?
The canonical SMILES for N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline is CCc1nc(CNc2ccc(F)cc2I)no1.
What is the InChIKey of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline?
The InChIKey is TXFOXGAOAONEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3O/c1-2-11-15-10(16-17-11)6-14-9-4-3-7(12)5-8(9)13/h3-5,14H,2,6H2,1H3.
What are the key properties of N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline?
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-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-1,2,4-oxadiazol-3-yl)methyl]-4-fluoro-2-iodoaniline is sourced from PubChem (CID 84587001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).