1,3-difluorobenzene;ethyl formate

C9H10F2O2 — CID 159397616

IUPAC1,3-difluorobenzene;ethyl formate
SMILESCCOC=O.Fc1cccc(F)c1
InChIInChI=1S/C6H4F2.C3H6O2/c7-5-2-1-3-6(8)4-5;1-2-5-3-4/h1-4H;3H,2H2,1H3
InChIKeyLMXYJEDJLQIROB-UHFFFAOYSA-N
MW188.17 g/mol
LogP2.14
Rot. Bonds2

About 1,3-difluorobenzene;ethyl formate

1,3-difluorobenzene;ethyl formate (PubChem CID 159397616) has the molecular formula C9H10F2O2 and a molecular weight of 188.17 g/mol. Its IUPAC name is 1,3-difluorobenzene;ethyl formate.

Molecular Properties

Compound Name1,3-difluorobenzene;ethyl formate
PubChem CID159397616
Molecular FormulaC9H10F2O2
Molecular Weight188.17 g/mol
Exact Mass188.06
IUPAC Name1,3-difluorobenzene;ethyl formate
SMILESCCOC=O.Fc1cccc(F)c1
InChIInChI=1S/C6H4F2.C3H6O2/c7-5-2-1-3-6(8)4-5;1-2-5-3-4/h1-4H;3H,2H2,1H3
InChIKeyLMXYJEDJLQIROB-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467
acetaldehyde;1,3-difluorobenzene
CID 160854263
ethylbenzene;ethyl formate
CID 123765960
ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
1,3-difluorobenzene;formic acid
CID 158586074
lithium;ethyl formate;hydroxide
CID 174914217
ethyl formate;phenoxybenzene
CID 174262860
ethyl formate;trifluoroborane
CID 88614500
ethyl formate;methanol
CID 87496134
calcium;ethyl formate;dichloride
CID 174827324
1,3-difluorobenzene;methanol
CID 144994633
benzene;ethyl formate;hexane
CID 174516093

Frequently Asked Questions

What is the IUPAC name of 1,3-difluorobenzene;ethyl formate?
The IUPAC name of 1,3-difluorobenzene;ethyl formate (CID 159397616) is 1,3-difluorobenzene;ethyl formate.
What is the SMILES notation for 1,3-difluorobenzene;ethyl formate?
The canonical SMILES for 1,3-difluorobenzene;ethyl formate is CCOC=O.Fc1cccc(F)c1.
What is the InChIKey of 1,3-difluorobenzene;ethyl formate?
The InChIKey is LMXYJEDJLQIROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2.C3H6O2/c7-5-2-1-3-6(8)4-5;1-2-5-3-4/h1-4H;3H,2H2,1H3.
What are the key properties of 1,3-difluorobenzene;ethyl formate?
1,3-difluorobenzene;ethyl formate has a molecular weight of 188.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluorobenzene;ethyl formate is sourced from PubChem (CID 159397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).