(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane

C12H21F2NO2 — CID 155718656

IUPAC(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane
SMILESC/N=C(/C=C(\C)C(=O)O)C(F)F.CCC(C)C
InChIInChI=1S/C7H9F2NO2.C5H12/c1-4(7(11)12)3-5(10-2)6(8)9;1-4-5(2)3/h3,6H,1-2H3,(H,11,12);5H,4H2,1-3H3/b4-3+,10-5-;
InChIKeyVHSGAXDNXQQMEV-JLTMYBTNSA-N
MW249.30 g/mol
LogP3.41
Rot. Bonds4

About (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane

(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane (PubChem CID 155718656) has the molecular formula C12H21F2NO2 and a molecular weight of 249.30 g/mol. Its IUPAC name is (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane.

Molecular Properties

Compound Name(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane
PubChem CID155718656
Molecular FormulaC12H21F2NO2
Molecular Weight249.30 g/mol
Exact Mass249.15
IUPAC Name(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane
SMILESC/N=C(/C=C(\C)C(=O)O)C(F)F.CCC(C)C
InChIInChI=1S/C7H9F2NO2.C5H12/c1-4(7(11)12)3-5(10-2)6(8)9;1-4-5(2)3/h3,6H,1-2H3,(H,11,12);5H,4H2,1-3H3/b4-3+,10-5-;
InChIKeyVHSGAXDNXQQMEV-JLTMYBTNSA-N
XLogP3.41
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane?
The IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane (CID 155718656) is (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane.
What is the SMILES notation for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane?
The canonical SMILES for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane is C/N=C(/C=C(\C)C(=O)O)C(F)F.CCC(C)C.
What is the InChIKey of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane?
The InChIKey is VHSGAXDNXQQMEV-JLTMYBTNSA-N. The full InChI is InChI=1S/C7H9F2NO2.C5H12/c1-4(7(11)12)3-5(10-2)6(8)9;1-4-5(2)3/h3,6H,1-2H3,(H,11,12);5H,4H2,1-3H3/b4-3+,10-5-;.
What are the key properties of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane?
(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane has a molecular weight of 249.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane is sourced from PubChem (CID 155718656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).