N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide

C17H25FI2N2O2 — CID 129274400

IUPACN-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(I)I)cc1C
InChIInChI=1S/C17H25FI2N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+
InChIKeyROBGANXFEZZSFR-UFFVCSGVSA-N
MW562.21 g/mol
LogP4.95
Rot. Bonds7

About N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide

N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide (PubChem CID 129274400) has the molecular formula C17H25FI2N2O2 and a molecular weight of 562.21 g/mol. Its IUPAC name is N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
PubChem CID129274400
Molecular FormulaC17H25FI2N2O2
Molecular Weight562.21 g/mol
Exact Mass562.00
IUPAC NameN-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(I)I)cc1C
InChIInChI=1S/C17H25FI2N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+
InChIKeyROBGANXFEZZSFR-UFFVCSGVSA-N
XLogP4.95
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.21
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide (CID 129274400) is N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(OC)c(C(O)(C(C)C)C(F)(I)I)cc1C.
What is the InChIKey of N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
The InChIKey is ROBGANXFEZZSFR-UFFVCSGVSA-N. The full InChI is InChI=1S/C17H25FI2N2O2/c1-7-22(5)10-21-14-9-15(24-6)13(8-12(14)4)16(23,11(2)3)17(18,19)20/h8-11,23H,7H2,1-6H3/b21-10+.
What are the key properties of N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide has a molecular weight of 562.21 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[4-(1-fluoro-2-hydroxy-1,1-diiodo-3-methylbutan-2-yl)-5-methoxy-2-methylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 129274400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).