2-fluoroethyl 3-amino-4,5-dichlorobenzoate

C9H8Cl2FNO2 — CID 80695464

IUPAC2-fluoroethyl 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCCF)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c10-6-3-5(4-7(13)8(6)11)9(14)15-2-1-12/h3-4H,1-2,13H2
InChIKeyUWZHBGQUALIBMX-UHFFFAOYSA-N
MW252.07 g/mol
LogP2.70
Rot. Bonds3

About 2-fluoroethyl 3-amino-4,5-dichlorobenzoate

2-fluoroethyl 3-amino-4,5-dichlorobenzoate (PubChem CID 80695464) has the molecular formula C9H8Cl2FNO2 and a molecular weight of 252.07 g/mol. Its IUPAC name is 2-fluoroethyl 3-amino-4,5-dichlorobenzoate.

Molecular Properties

Compound Name2-fluoroethyl 3-amino-4,5-dichlorobenzoate
PubChem CID80695464
Molecular FormulaC9H8Cl2FNO2
Molecular Weight252.07 g/mol
Exact Mass250.99
IUPAC Name2-fluoroethyl 3-amino-4,5-dichlorobenzoate
SMILESNc1cc(C(=O)OCCF)cc(Cl)c1Cl
InChIInChI=1S/C9H8Cl2FNO2/c10-6-3-5(4-7(13)8(6)11)9(14)15-2-1-12/h3-4H,1-2,13H2
InChIKeyUWZHBGQUALIBMX-UHFFFAOYSA-N
XLogP2.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.07
LogP ≤ 52.70
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

butyl 3-amino-4,5-dichlorobenzoate
CID 56828506
octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
3-phenylpropyl 3-amino-4,5-dichlorobenzoate
CID 63450185
(2-methoxy-2-oxoethyl) 3-amino-4,5-dichlorobenzoate
CID 61320846
3-(3-amino-4,5-dichlorobenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79621900
(2-oxo-2-piperidin-1-ylethyl) 3-amino-4,5-dichlorobenzoate
CID 61322937
3-amino-4,5-dichlorobenzoic acid;hydrochloride
CID 91812481
[2-(3-methoxypropylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61486880
ethyl 3,4,5-trichlorobenzoate
CID 14692896
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652
propyl 3-amino-5-chloro-4-(dimethylamino)benzoate
CID 56772615
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3-amino-4,5-dichlorobenzoate
CID 61322559

Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 3-amino-4,5-dichlorobenzoate?
The IUPAC name of 2-fluoroethyl 3-amino-4,5-dichlorobenzoate (CID 80695464) is 2-fluoroethyl 3-amino-4,5-dichlorobenzoate.
What is the SMILES notation for 2-fluoroethyl 3-amino-4,5-dichlorobenzoate?
The canonical SMILES for 2-fluoroethyl 3-amino-4,5-dichlorobenzoate is Nc1cc(C(=O)OCCF)cc(Cl)c1Cl.
What is the InChIKey of 2-fluoroethyl 3-amino-4,5-dichlorobenzoate?
The InChIKey is UWZHBGQUALIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2FNO2/c10-6-3-5(4-7(13)8(6)11)9(14)15-2-1-12/h3-4H,1-2,13H2.
What are the key properties of 2-fluoroethyl 3-amino-4,5-dichlorobenzoate?
2-fluoroethyl 3-amino-4,5-dichlorobenzoate has a molecular weight of 252.07 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 3-amino-4,5-dichlorobenzoate is sourced from PubChem (CID 80695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).