4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide

C15H20FN3O2 — CID 172535557

IUPAC4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide
SMILES[C-]#[N+]COc1cc(C(=O)NC)c(F)cc1NCC(C)(C)C
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)8-19-12-7-11(16)10(14(20)18-5)6-13(12)21-9-17-4/h6-7,19H,8-9H2,1-3,5H3,(H,18,20)
InChIKeyMVIIXRZYINACDJ-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.90
Rot. Bonds5

About 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide

4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide (PubChem CID 172535557) has the molecular formula C15H20FN3O2 and a molecular weight of 293.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide.

Molecular Properties

Compound Name4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide
PubChem CID172535557
Molecular FormulaC15H20FN3O2
Molecular Weight293.34 g/mol
Exact Mass293.15
IUPAC Name4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide
SMILES[C-]#[N+]COc1cc(C(=O)NC)c(F)cc1NCC(C)(C)C
InChIInChI=1S/C15H20FN3O2/c1-15(2,3)8-19-12-7-11(16)10(14(20)18-5)6-13(12)21-9-17-4/h6-7,19H,8-9H2,1-3,5H3,(H,18,20)
InChIKeyMVIIXRZYINACDJ-UHFFFAOYSA-N
XLogP2.90
TPSA54.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide?
The IUPAC name of 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide (CID 172535557) is 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide.
What is the SMILES notation for 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide?
The canonical SMILES for 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide is [C-]#[N+]COc1cc(C(=O)NC)c(F)cc1NCC(C)(C)C.
What is the InChIKey of 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide?
The InChIKey is MVIIXRZYINACDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O2/c1-15(2,3)8-19-12-7-11(16)10(14(20)18-5)6-13(12)21-9-17-4/h6-7,19H,8-9H2,1-3,5H3,(H,18,20).
What are the key properties of 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide?
4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide has a molecular weight of 293.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropylamino)-2-fluoro-5-(isocyanomethoxy)-N-methylbenzamide is sourced from PubChem (CID 172535557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).