ethyl 5-fluoro-2-formylbenzoate

C10H9FO3 — CID 124705480

IUPACethyl 5-fluoro-2-formylbenzoate
SMILESCCOC(=O)c1cc(F)ccc1C=O
InChIInChI=1S/C10H9FO3/c1-2-14-10(13)9-5-8(11)4-3-7(9)6-12/h3-6H,2H2,1H3
InChIKeyPEVMJBPFWBUFAM-UHFFFAOYSA-N
MW196.18 g/mol
LogP1.81
Rot. Bonds3

About ethyl 5-fluoro-2-formylbenzoate

ethyl 5-fluoro-2-formylbenzoate (PubChem CID 124705480) has the molecular formula C10H9FO3 and a molecular weight of 196.18 g/mol. Its IUPAC name is ethyl 5-fluoro-2-formylbenzoate.

Molecular Properties

Compound Nameethyl 5-fluoro-2-formylbenzoate
PubChem CID124705480
Molecular FormulaC10H9FO3
Molecular Weight196.18 g/mol
Exact Mass196.05
IUPAC Nameethyl 5-fluoro-2-formylbenzoate
SMILESCCOC(=O)c1cc(F)ccc1C=O
InChIInChI=1S/C10H9FO3/c1-2-14-10(13)9-5-8(11)4-3-7(9)6-12/h3-6H,2H2,1H3
InChIKeyPEVMJBPFWBUFAM-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-fluoro-2-formyl-4-methylbenzoate
CID 164891826
diethyl 6-fluoroquinoline-2,3-dicarboxylate
CID 13351927
ethyl 5-(3-bromopropyl)-2-formylbenzoate
CID 134642883
ethyl 2-formyl-5-(3-methoxy-3-oxopropyl)benzoate
CID 134642024
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CID 82551429
2-O-(2,2-dimethylpropyl) 1-O-ethyl 4-fluorobenzene-1,2-dicarboxylate
CID 69124983
ethyl 2-cyano-3-fluoro-4-formylbenzoate
CID 134643619
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
ethyl 4-bromo-2-formyl-5-methylbenzoate
CID 171010216
ethyl 2-chloro-7-fluoroquinoline-4-carboxylate
CID 170330637

Frequently Asked Questions

What is the IUPAC name of ethyl 5-fluoro-2-formylbenzoate?
The IUPAC name of ethyl 5-fluoro-2-formylbenzoate (CID 124705480) is ethyl 5-fluoro-2-formylbenzoate.
What is the SMILES notation for ethyl 5-fluoro-2-formylbenzoate?
The canonical SMILES for ethyl 5-fluoro-2-formylbenzoate is CCOC(=O)c1cc(F)ccc1C=O.
What is the InChIKey of ethyl 5-fluoro-2-formylbenzoate?
The InChIKey is PEVMJBPFWBUFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO3/c1-2-14-10(13)9-5-8(11)4-3-7(9)6-12/h3-6H,2H2,1H3.
What are the key properties of ethyl 5-fluoro-2-formylbenzoate?
ethyl 5-fluoro-2-formylbenzoate has a molecular weight of 196.18 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-fluoro-2-formylbenzoate is sourced from PubChem (CID 124705480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).