methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate

C10H8ClFINO2 — CID 166840654

IUPACmethyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(Cl)ccc1F)NI
InChIInChI=1S/C10H8ClFINO2/c1-16-10(15)9(14-13)5-6-4-7(11)2-3-8(6)12/h2-5,14H,1H3/b9-5-
InChIKeySILIBUIRCFROAJ-UITAMQMPSA-N
MW355.53 g/mol
LogP2.93
Rot. Bonds3

About methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate

methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate (PubChem CID 166840654) has the molecular formula C10H8ClFINO2 and a molecular weight of 355.53 g/mol. Its IUPAC name is methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate
PubChem CID166840654
Molecular FormulaC10H8ClFINO2
Molecular Weight355.53 g/mol
Exact Mass354.93
IUPAC Namemethyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(Cl)ccc1F)NI
InChIInChI=1S/C10H8ClFINO2/c1-16-10(15)9(14-13)5-6-4-7(11)2-3-8(6)12/h2-5,14H,1H3/b9-5-
InChIKeySILIBUIRCFROAJ-UITAMQMPSA-N
XLogP2.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate (CID 166840654) is methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate is COC(=O)/C(=C/c1cc(Cl)ccc1F)NI.
What is the InChIKey of methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate?
The InChIKey is SILIBUIRCFROAJ-UITAMQMPSA-N. The full InChI is InChI=1S/C10H8ClFINO2/c1-16-10(15)9(14-13)5-6-4-7(11)2-3-8(6)12/h2-5,14H,1H3/b9-5-.
What are the key properties of methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate?
methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate has a molecular weight of 355.53 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(5-chloro-2-fluorophenyl)-2-(iodoamino)prop-2-enoate is sourced from PubChem (CID 166840654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).