ethyl 3-amino-2-chloro-5-fluorobenzoate

C9H9ClFNO2 — CID 131282121

IUPACethyl 3-amino-2-chloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(N)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-14-9(13)6-3-5(11)4-7(12)8(6)10/h3-4H,2,12H2,1H3
InChIKeyKRCPURLQLXCSCP-UHFFFAOYSA-N
MW217.63 g/mol
LogP2.24
Rot. Bonds2

About ethyl 3-amino-2-chloro-5-fluorobenzoate

ethyl 3-amino-2-chloro-5-fluorobenzoate (PubChem CID 131282121) has the molecular formula C9H9ClFNO2 and a molecular weight of 217.63 g/mol. Its IUPAC name is ethyl 3-amino-2-chloro-5-fluorobenzoate.

Molecular Properties

Compound Nameethyl 3-amino-2-chloro-5-fluorobenzoate
PubChem CID131282121
Molecular FormulaC9H9ClFNO2
Molecular Weight217.63 g/mol
Exact Mass217.03
IUPAC Nameethyl 3-amino-2-chloro-5-fluorobenzoate
SMILESCCOC(=O)c1cc(F)cc(N)c1Cl
InChIInChI=1S/C9H9ClFNO2/c1-2-14-9(13)6-3-5(11)4-7(12)8(6)10/h3-4H,2,12H2,1H3
InChIKeyKRCPURLQLXCSCP-UHFFFAOYSA-N
XLogP2.24
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-amino-2-chloro-5-methylbenzoate
CID 131383830
ethyl 3-bromo-2-chloro-5-fluorobenzoate
CID 121227578
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836
ethyl 2,3,4-trichloro-5-fluorobenzoate
CID 81445840
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 3-(bromomethyl)-5-fluoro-2-methylbenzoate
CID 171017231
ethyl 2-(2,3-dichlorophenyl)-5-fluorobenzoate
CID 118809533
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2-amino-3-(2,2-difluoroethoxy)-5-fluorobenzoate
CID 103996530
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-chloro-5-fluorobenzoate?
The IUPAC name of ethyl 3-amino-2-chloro-5-fluorobenzoate (CID 131282121) is ethyl 3-amino-2-chloro-5-fluorobenzoate.
What is the SMILES notation for ethyl 3-amino-2-chloro-5-fluorobenzoate?
The canonical SMILES for ethyl 3-amino-2-chloro-5-fluorobenzoate is CCOC(=O)c1cc(F)cc(N)c1Cl.
What is the InChIKey of ethyl 3-amino-2-chloro-5-fluorobenzoate?
The InChIKey is KRCPURLQLXCSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO2/c1-2-14-9(13)6-3-5(11)4-7(12)8(6)10/h3-4H,2,12H2,1H3.
What are the key properties of ethyl 3-amino-2-chloro-5-fluorobenzoate?
ethyl 3-amino-2-chloro-5-fluorobenzoate has a molecular weight of 217.63 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-chloro-5-fluorobenzoate is sourced from PubChem (CID 131282121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).