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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Related Compounds

N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-2-fluoroaniline
CID 110653357
N-[(5-bromo-2-pyridinyl)methyl]-3-fluoro-2-iodoaniline
CID 114258358
2,6-difluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 110651655
2-fluoro-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110651735
2-[(3-fluoro-2-iodoanilino)methyl]-6-methylphenol
CID 114258304
N-[(5-ethylfuran-2-yl)methyl]-2,3-difluoroaniline
CID 55062030
2,5-diethyl-1,3,4-oxadiazole
CID 11029848
N-(2,3-difluorophenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106969724
(3-fluoro-2-iodophenyl)thiourea
CID 130498613
N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-methylsulfanylaniline
CID 103604907
3-fluoro-2-iodo-N-[(4-methylcyclohexyl)methyl]aniline
CID 114258327
N-(2-fluorophenyl)-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106968128

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).