ethyl 2,4,6-trifluoro-3-nitrosobenzoate

C9H6F3NO3 — CID 88859746

IUPACethyl 2,4,6-trifluoro-3-nitrosobenzoate
SMILESCCOC(=O)c1c(F)cc(F)c(N=O)c1F
InChIInChI=1S/C9H6F3NO3/c1-2-16-9(14)6-4(10)3-5(11)8(13-15)7(6)12/h3H,2H2,1H3
InChIKeyXWINIAYQSSALND-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.68
Rot. Bonds3

About ethyl 2,4,6-trifluoro-3-nitrosobenzoate

ethyl 2,4,6-trifluoro-3-nitrosobenzoate (PubChem CID 88859746) has the molecular formula C9H6F3NO3 and a molecular weight of 233.14 g/mol. Its IUPAC name is ethyl 2,4,6-trifluoro-3-nitrosobenzoate.

Molecular Properties

Compound Nameethyl 2,4,6-trifluoro-3-nitrosobenzoate
PubChem CID88859746
Molecular FormulaC9H6F3NO3
Molecular Weight233.14 g/mol
Exact Mass233.03
IUPAC Nameethyl 2,4,6-trifluoro-3-nitrosobenzoate
SMILESCCOC(=O)c1c(F)cc(F)c(N=O)c1F
InChIInChI=1S/C9H6F3NO3/c1-2-16-9(14)6-4(10)3-5(11)8(13-15)7(6)12/h3H,2H2,1H3
InChIKeyXWINIAYQSSALND-UHFFFAOYSA-N
XLogP2.68
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-chloro-2,3,6-trifluorobenzoate
CID 134643432
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805
ethyl 2,3,5-trifluoro-6-hydroxybenzoate
CID 131479608
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2,3-difluoro-6-(trifluoromethyl)benzoate
CID 18792115
ethyl 3-(bromomethyl)-2,6-difluorobenzoate
CID 171016702
ethyl 2-fluoro-4,6-dimethoxybenzoate
CID 134644513
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-trifluoro-3-nitrosobenzoate?
The IUPAC name of ethyl 2,4,6-trifluoro-3-nitrosobenzoate (CID 88859746) is ethyl 2,4,6-trifluoro-3-nitrosobenzoate.
What is the SMILES notation for ethyl 2,4,6-trifluoro-3-nitrosobenzoate?
The canonical SMILES for ethyl 2,4,6-trifluoro-3-nitrosobenzoate is CCOC(=O)c1c(F)cc(F)c(N=O)c1F.
What is the InChIKey of ethyl 2,4,6-trifluoro-3-nitrosobenzoate?
The InChIKey is XWINIAYQSSALND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO3/c1-2-16-9(14)6-4(10)3-5(11)8(13-15)7(6)12/h3H,2H2,1H3.
What are the key properties of ethyl 2,4,6-trifluoro-3-nitrosobenzoate?
ethyl 2,4,6-trifluoro-3-nitrosobenzoate has a molecular weight of 233.14 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-trifluoro-3-nitrosobenzoate is sourced from PubChem (CID 88859746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).