ethyl 2-amino-5-fluoro-3-iodobenzoate

C9H9FINO2 — CID 131313758

IUPACethyl 2-amino-5-fluoro-3-iodobenzoate
SMILESCCOC(=O)c1cc(F)cc(I)c1N
InChIInChI=1S/C9H9FINO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3
InChIKeyLNAFYTCVQYOHOJ-UHFFFAOYSA-N
MW309.08 g/mol
LogP2.19
Rot. Bonds2

About ethyl 2-amino-5-fluoro-3-iodobenzoate

ethyl 2-amino-5-fluoro-3-iodobenzoate (PubChem CID 131313758) has the molecular formula C9H9FINO2 and a molecular weight of 309.08 g/mol. Its IUPAC name is ethyl 2-amino-5-fluoro-3-iodobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-fluoro-3-iodobenzoate
PubChem CID131313758
Molecular FormulaC9H9FINO2
Molecular Weight309.08 g/mol
Exact Mass308.97
IUPAC Nameethyl 2-amino-5-fluoro-3-iodobenzoate
SMILESCCOC(=O)c1cc(F)cc(I)c1N
InChIInChI=1S/C9H9FINO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3
InChIKeyLNAFYTCVQYOHOJ-UHFFFAOYSA-N
XLogP2.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.08
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
ethyl 3-amino-2-chloro-5-fluorobenzoate
CID 131282121
ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
CID 103996530
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 2-cyano-3-ethyl-5-fluorobenzoate
CID 134643124
2-(2-ethoxycarbonyl-4-fluorophenyl)acetic acid
CID 91882242
ethyl 4-amino-6-fluoro-8-methylquinoline-3-carboxylate
CID 54773005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-fluoro-3-iodobenzoate?
The IUPAC name of ethyl 2-amino-5-fluoro-3-iodobenzoate (CID 131313758) is ethyl 2-amino-5-fluoro-3-iodobenzoate.
What is the SMILES notation for ethyl 2-amino-5-fluoro-3-iodobenzoate?
The canonical SMILES for ethyl 2-amino-5-fluoro-3-iodobenzoate is CCOC(=O)c1cc(F)cc(I)c1N.
What is the InChIKey of ethyl 2-amino-5-fluoro-3-iodobenzoate?
The InChIKey is LNAFYTCVQYOHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FINO2/c1-2-14-9(13)6-3-5(10)4-7(11)8(6)12/h3-4H,2,12H2,1H3.
What are the key properties of ethyl 2-amino-5-fluoro-3-iodobenzoate?
ethyl 2-amino-5-fluoro-3-iodobenzoate has a molecular weight of 309.08 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-fluoro-3-iodobenzoate is sourced from PubChem (CID 131313758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).