2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine

C11H12FIN2O3 — CID 66099909

IUPAC2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(I)c(F)cc1OCC1CCCN1
InChIInChI=1S/C11H12FIN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-6-7-2-1-3-14-7/h4-5,7,14H,1-3,6H2
InChIKeyCAGZTAPWQMVXPD-UHFFFAOYSA-N
MW366.13 g/mol
LogP2.47
Rot. Bonds4

About 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine

2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine (PubChem CID 66099909) has the molecular formula C11H12FIN2O3 and a molecular weight of 366.13 g/mol. Its IUPAC name is 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
PubChem CID66099909
Molecular FormulaC11H12FIN2O3
Molecular Weight366.13 g/mol
Exact Mass365.99
IUPAC Name2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine
SMILESO=[N+]([O-])c1cc(I)c(F)cc1OCC1CCCN1
InChIInChI=1S/C11H12FIN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-6-7-2-1-3-14-7/h4-5,7,14H,1-3,6H2
InChIKeyCAGZTAPWQMVXPD-UHFFFAOYSA-N
XLogP2.47
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluoro-5-methoxy-4-nitrophenoxy)methyl]pyrrolidine
CID 107260637
(2S)-2-[(4-bromo-2-nitrophenoxy)methyl]pyrrolidine
CID 94406471
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
7-nitro-6-(pyrrolidin-2-ylmethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 62348479
2-[(5-chloro-2-methyl-4-nitrophenoxy)methyl]pyrrolidine
CID 113334615
2-fluoro-4-iodo-6-nitro-3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine;hydrochloride
CID 146448217
2-fluoro-4-iodo-6-nitro-3-(pyrrolidin-2-ylmethoxy)pyridine;hydrochloride
CID 146448218
2-methyl-6-nitro-5-(pyrrolidin-2-ylmethoxy)-1,3-benzothiazole
CID 62347924
2-[(2-chloro-5-nitrophenoxy)methyl]pyrrolidine
CID 54140908
2-methyl-6-nitro-5-(piperidin-2-ylmethoxy)-1,3-benzothiazole
CID 62349023
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
3-nitro-4-(piperidin-2-ylmethoxy)pyridine
CID 62349163

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine?
The IUPAC name of 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine (CID 66099909) is 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine.
What is the SMILES notation for 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine?
The canonical SMILES for 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine is O=[N+]([O-])c1cc(I)c(F)cc1OCC1CCCN1.
What is the InChIKey of 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine?
The InChIKey is CAGZTAPWQMVXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O3/c12-8-4-11(10(15(16)17)5-9(8)13)18-6-7-2-1-3-14-7/h4-5,7,14H,1-3,6H2.
What are the key properties of 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine?
2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine has a molecular weight of 366.13 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-iodo-2-nitrophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 66099909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).