3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide

C12H14BrF2NO3 — CID 171484175

IUPAC3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide
SMILESCOCC(F)(F)c1ccc(C(=O)N(C)OC)cc1Br
InChIInChI=1S/C12H14BrF2NO3/c1-16(19-3)11(17)8-4-5-9(10(13)6-8)12(14,15)7-18-2/h4-6H,7H2,1-3H3
InChIKeyUGVGIWCHQAQHRV-UHFFFAOYSA-N
MW338.15 g/mol
LogP2.82
Rot. Bonds5

About 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide

3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide (PubChem CID 171484175) has the molecular formula C12H14BrF2NO3 and a molecular weight of 338.15 g/mol. Its IUPAC name is 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide
PubChem CID171484175
Molecular FormulaC12H14BrF2NO3
Molecular Weight338.15 g/mol
Exact Mass337.01
IUPAC Name3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide
SMILESCOCC(F)(F)c1ccc(C(=O)N(C)OC)cc1Br
InChIInChI=1S/C12H14BrF2NO3/c1-16(19-3)11(17)8-4-5-9(10(13)6-8)12(14,15)7-18-2/h4-6H,7H2,1-3H3
InChIKeyUGVGIWCHQAQHRV-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.15
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide (CID 171484175) is 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide is COCC(F)(F)c1ccc(C(=O)N(C)OC)cc1Br.
What is the InChIKey of 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide?
The InChIKey is UGVGIWCHQAQHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO3/c1-16(19-3)11(17)8-4-5-9(10(13)6-8)12(14,15)7-18-2/h4-6H,7H2,1-3H3.
What are the key properties of 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide?
3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide has a molecular weight of 338.15 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(1,1-difluoro-2-methoxyethyl)-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 171484175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).