ethyl 3,5-difluoro-4-(iodoamino)benzoate

C9H8F2INO2 — CID 175243105

IUPACethyl 3,5-difluoro-4-(iodoamino)benzoate
SMILESCCOC(=O)c1cc(F)c(NI)c(F)c1
InChIInChI=1S/C9H8F2INO2/c1-2-15-9(14)5-3-6(10)8(13-12)7(11)4-5/h3-4,13H,2H2,1H3
InChIKeyNFSROLVVISDJPA-UHFFFAOYSA-N
MW327.07 g/mol
LogP2.90
Rot. Bonds3

About ethyl 3,5-difluoro-4-(iodoamino)benzoate

ethyl 3,5-difluoro-4-(iodoamino)benzoate (PubChem CID 175243105) has the molecular formula C9H8F2INO2 and a molecular weight of 327.07 g/mol. Its IUPAC name is ethyl 3,5-difluoro-4-(iodoamino)benzoate.

Molecular Properties

Compound Nameethyl 3,5-difluoro-4-(iodoamino)benzoate
PubChem CID175243105
Molecular FormulaC9H8F2INO2
Molecular Weight327.07 g/mol
Exact Mass326.96
IUPAC Nameethyl 3,5-difluoro-4-(iodoamino)benzoate
SMILESCCOC(=O)c1cc(F)c(NI)c(F)c1
InChIInChI=1S/C9H8F2INO2/c1-2-15-9(14)5-3-6(10)8(13-12)7(11)4-5/h3-4,13H,2H2,1H3
InChIKeyNFSROLVVISDJPA-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.07
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916
ethyl 4-bromo-3-fluoro-5-hydroxybenzoate
CID 131124712
ethyl 3-bromo-4-chloro-5-fluorobenzoate
CID 50997980
propyl 3,4,5-trifluorobenzoate
CID 63186256
ethyl 3-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 66740013
ethyl 4-[(2,4,6-trifluorophenyl)carbamoylamino]benzoate
CID 59825425
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
ethyl 4-fluoro-3-hydrazinylbenzoate
CID 130822836
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-difluoro-4-(iodoamino)benzoate?
The IUPAC name of ethyl 3,5-difluoro-4-(iodoamino)benzoate (CID 175243105) is ethyl 3,5-difluoro-4-(iodoamino)benzoate.
What is the SMILES notation for ethyl 3,5-difluoro-4-(iodoamino)benzoate?
The canonical SMILES for ethyl 3,5-difluoro-4-(iodoamino)benzoate is CCOC(=O)c1cc(F)c(NI)c(F)c1.
What is the InChIKey of ethyl 3,5-difluoro-4-(iodoamino)benzoate?
The InChIKey is NFSROLVVISDJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2INO2/c1-2-15-9(14)5-3-6(10)8(13-12)7(11)4-5/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 3,5-difluoro-4-(iodoamino)benzoate?
ethyl 3,5-difluoro-4-(iodoamino)benzoate has a molecular weight of 327.07 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-difluoro-4-(iodoamino)benzoate is sourced from PubChem (CID 175243105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).