dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate

C13H11F2NO4 — CID 171428639

IUPACdimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
SMILES[C-]#[N+]c1ccc(CC(F)(C(=O)OC)C(=O)OC)cc1F
InChIInChI=1S/C13H11F2NO4/c1-16-10-5-4-8(6-9(10)14)7-13(15,11(17)19-2)12(18)20-3/h4-6H,7H2,2-3H3
InChIKeyQCFQIDVNISNEDV-UHFFFAOYSA-N
MW283.23 g/mol
LogP1.97
Rot. Bonds4

About dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate

dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate (PubChem CID 171428639) has the molecular formula C13H11F2NO4 and a molecular weight of 283.23 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
PubChem CID171428639
Molecular FormulaC13H11F2NO4
Molecular Weight283.23 g/mol
Exact Mass283.07
IUPAC Namedimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate
SMILES[C-]#[N+]c1ccc(CC(F)(C(=O)OC)C(=O)OC)cc1F
InChIInChI=1S/C13H11F2NO4/c1-16-10-5-4-8(6-9(10)14)7-13(15,11(17)19-2)12(18)20-3/h4-6H,7H2,2-3H3
InChIKeyQCFQIDVNISNEDV-UHFFFAOYSA-N
XLogP1.97
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.23
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-2-fluoro-1-isocyanobenzene
CID 59872577
4-[2-fluoro-4-(2-isocyano-2-methylpropyl)phenyl]-N-methylbutanamide
CID 158156257
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899599
3-fluoro-4-isocyanobenzenethiol
CID 140886409
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
methyl 3-amino-2-[(4-amino-3-fluorophenyl)methyl]-2-cyclopropylpropanoate
CID 106489495
2-(4-fluoro-3-isocyanophenyl)acetic acid
CID 58834662
methyl 5-chloro-2-isocyanobenzoate
CID 2769510
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate (CID 171428639) is dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate is [C-]#[N+]c1ccc(CC(F)(C(=O)OC)C(=O)OC)cc1F.
What is the InChIKey of dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate?
The InChIKey is QCFQIDVNISNEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO4/c1-16-10-5-4-8(6-9(10)14)7-13(15,11(17)19-2)12(18)20-3/h4-6H,7H2,2-3H3.
What are the key properties of dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate?
dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate has a molecular weight of 283.23 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(3-fluoro-4-isocyanophenyl)methyl]propanedioate is sourced from PubChem (CID 171428639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).