methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate

C14H19BrFNO2 — CID 123398190

IUPACmethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate
SMILESC=C(F)C=CC(=C)C(C)C(C(=O)OC)/C(CBr)=N/C
InChIInChI=1S/C14H19BrFNO2/c1-9(6-7-10(2)16)11(3)13(14(18)19-5)12(8-15)17-4/h6-7,11,13H,1-2,8H2,3-5H3/b7-6?,17-12+
InChIKeyOSSHIDCEXKZDCJ-QEQWOOGVSA-N
MW332.21 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate

methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate (PubChem CID 123398190) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate.

Molecular Properties

Compound Namemethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate
PubChem CID123398190
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Namemethyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate
SMILESC=C(F)C=CC(=C)C(C)C(C(=O)OC)/C(CBr)=N/C
InChIInChI=1S/C14H19BrFNO2/c1-9(6-7-10(2)16)11(3)13(14(18)19-5)12(8-15)17-4/h6-7,11,13H,1-2,8H2,3-5H3/b7-6?,17-12+
InChIKeyOSSHIDCEXKZDCJ-QEQWOOGVSA-N
XLogP3.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.47
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate?
The IUPAC name of methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate (CID 123398190) is methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate.
What is the SMILES notation for methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate?
The canonical SMILES for methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate is C=C(F)C=CC(=C)C(C)C(C(=O)OC)/C(CBr)=N/C.
What is the InChIKey of methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate?
The InChIKey is OSSHIDCEXKZDCJ-QEQWOOGVSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-9(6-7-10(2)16)11(3)13(14(18)19-5)12(8-15)17-4/h6-7,11,13H,1-2,8H2,3-5H3/b7-6?,17-12+.
What are the key properties of methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate?
methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate has a molecular weight of 332.21 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[C-(bromomethyl)-N-methylcarbonimidoyl]-7-fluoro-3-methyl-4-methylideneocta-5,7-dienoate is sourced from PubChem (CID 123398190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).