carbamoyl 2,6-difluorobenzoate

C8H5F2NO3 — CID 175511176

IUPACcarbamoyl 2,6-difluorobenzoate
SMILESNC(=O)OC(=O)c1c(F)cccc1F
InChIInChI=1S/C8H5F2NO3/c9-4-2-1-3-5(10)6(4)7(12)14-8(11)13/h1-3H,(H2,11,13)
InChIKeyGRTIDISLAGUHGQ-UHFFFAOYSA-N
MW201.13 g/mol
LogP1.20
Rot. Bonds1

About carbamoyl 2,6-difluorobenzoate

carbamoyl 2,6-difluorobenzoate (PubChem CID 175511176) has the molecular formula C8H5F2NO3 and a molecular weight of 201.13 g/mol. Its IUPAC name is carbamoyl 2,6-difluorobenzoate.

Molecular Properties

Compound Namecarbamoyl 2,6-difluorobenzoate
PubChem CID175511176
Molecular FormulaC8H5F2NO3
Molecular Weight201.13 g/mol
Exact Mass201.02
IUPAC Namecarbamoyl 2,6-difluorobenzoate
SMILESNC(=O)OC(=O)c1c(F)cccc1F
InChIInChI=1S/C8H5F2NO3/c9-4-2-1-3-5(10)6(4)7(12)14-8(11)13/h1-3H,(H2,11,13)
InChIKeyGRTIDISLAGUHGQ-UHFFFAOYSA-N
XLogP1.20
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
CID 153289998
CID 153289998
ethyl 2,6-difluorobenzoate
CID 519631
CID 161042703
CID 161042703
2-fluoro-6-hydroxybenzamide
CID 15219200
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-(2,6-difluorobenzoyl)oxyethanesulfonic acid
CID 129061837
(2,3-difluorophenyl) carbamate
CID 154511519
carbamoyl 4-amino-2-fluorobenzoate
CID 88539668
3-cyanopropyl 2,6-difluorobenzoate
CID 132538638
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
1-(2-amino-6-fluorophenyl)propan-1-one
CID 14773127

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2,6-difluorobenzoate?
The IUPAC name of carbamoyl 2,6-difluorobenzoate (CID 175511176) is carbamoyl 2,6-difluorobenzoate.
What is the SMILES notation for carbamoyl 2,6-difluorobenzoate?
The canonical SMILES for carbamoyl 2,6-difluorobenzoate is NC(=O)OC(=O)c1c(F)cccc1F.
What is the InChIKey of carbamoyl 2,6-difluorobenzoate?
The InChIKey is GRTIDISLAGUHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO3/c9-4-2-1-3-5(10)6(4)7(12)14-8(11)13/h1-3H,(H2,11,13).
What are the key properties of carbamoyl 2,6-difluorobenzoate?
carbamoyl 2,6-difluorobenzoate has a molecular weight of 201.13 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2,6-difluorobenzoate is sourced from PubChem (CID 175511176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).