ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate

C11H11F2NO3 — CID 167742455

IUPACethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCCOC(=O)c1cccc2c1OC(F)(F)CN2
InChIInChI=1S/C11H11F2NO3/c1-2-16-10(15)7-4-3-5-8-9(7)17-11(12,13)6-14-8/h3-5,14H,2,6H2,1H3
InChIKeyDPLWAGYIBDKZGF-UHFFFAOYSA-N
MW243.21 g/mol
LogP2.26
Rot. Bonds2

About ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate

ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate (PubChem CID 167742455) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate
PubChem CID167742455
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Nameethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate
SMILESCCOC(=O)c1cccc2c1OC(F)(F)CN2
InChIInChI=1S/C11H11F2NO3/c1-2-16-10(15)7-4-3-5-8-9(7)17-11(12,13)6-14-8/h3-5,14H,2,6H2,1H3
InChIKeyDPLWAGYIBDKZGF-UHFFFAOYSA-N
XLogP2.26
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2,7-trimethyl-1,3-benzodioxole-4-carboxylate
CID 90181228
ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate
CID 170904993
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
ethyl 2H-chromene-8-carboxylate
CID 140970389
ethyl 2,3-difluorobenzoate
CID 2761174
ethyl 2,3-bis(fluoroamino)benzoate
CID 141129838
ethyl 2-amino-3-(2-chloroacetyl)benzoate
CID 175008428
ethyl 3-amino-2-fluorobenzoate
CID 46311258
ethyl 3-amino-3,4-dihydro-2H-chromene-8-carboxylate
CID 131490898
ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
CID 141075704
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 2-amino-3-(5-fluoro-2-methylphenoxy)benzoate
CID 102982941

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate?
The IUPAC name of ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate (CID 167742455) is ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate is CCOC(=O)c1cccc2c1OC(F)(F)CN2.
What is the InChIKey of ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate?
The InChIKey is DPLWAGYIBDKZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-2-16-10(15)7-4-3-5-8-9(7)17-11(12,13)6-14-8/h3-5,14H,2,6H2,1H3.
What are the key properties of ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate?
ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate has a molecular weight of 243.21 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 167742455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).