[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate

C14H21FIO4- — CID 163423845

IUPAC[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(COC(=O)C[I-]F)CC1
InChIInChI=1S/C14H21FIO4/c1-10(2)14(18)20-9-12-5-3-11(4-6-12)8-19-13(17)7-16-15/h11-12H,1,3-9H2,2H3/q-1
InChIKeyLAMWUGWWWNKFMJ-UHFFFAOYSA-N
MW399.22 g/mol
LogP-0.57
Rot. Bonds7

About [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate

[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 163423845) has the molecular formula C14H21FIO4- and a molecular weight of 399.22 g/mol. Its IUPAC name is [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID163423845
Molecular FormulaC14H21FIO4-
Molecular Weight399.22 g/mol
Exact Mass399.05
IUPAC Name[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(COC(=O)C[I-]F)CC1
InChIInChI=1S/C14H21FIO4/c1-10(2)14(18)20-9-12-5-3-11(4-6-12)8-19-13(17)7-16-15/h11-12H,1,3-9H2,2H3/q-1
InChIKeyLAMWUGWWWNKFMJ-UHFFFAOYSA-N
XLogP-0.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.22
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate (CID 163423845) is [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(COC(=O)C[I-]F)CC1.
What is the InChIKey of [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is LAMWUGWWWNKFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FIO4/c1-10(2)14(18)20-9-12-5-3-11(4-6-12)8-19-13(17)7-16-15/h11-12H,1,3-9H2,2H3/q-1.
What are the key properties of [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate?
[4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 399.22 g/mol, XLogP of -0.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-fluoroiodanuidylacetyl)oxymethyl]cyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 163423845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).