ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate

C11H11Cl2FO2 — CID 107371228

IUPACethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H11Cl2FO2/c1-2-16-11(15)10(13)5-7-3-8(12)6-9(14)4-7/h3-4,6,10H,2,5H2,1H3
InChIKeyDJFQFAAXKDTQJS-UHFFFAOYSA-N
MW265.11 g/mol
LogP3.19
Rot. Bonds4

About ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate

ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate (PubChem CID 107371228) has the molecular formula C11H11Cl2FO2 and a molecular weight of 265.11 g/mol. Its IUPAC name is ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
PubChem CID107371228
Molecular FormulaC11H11Cl2FO2
Molecular Weight265.11 g/mol
Exact Mass264.01
IUPAC Nameethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(F)cc(Cl)c1
InChIInChI=1S/C11H11Cl2FO2/c1-2-16-11(15)10(13)5-7-3-8(12)6-9(14)4-7/h3-4,6,10H,2,5H2,1H3
InChIKeyDJFQFAAXKDTQJS-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-3-(2,4,6-trifluorophenyl)propanoate
CID 83197240
ethyl (3S)-3-amino-3-(3-chloro-5-fluorophenyl)-2-fluoropropanoate
CID 171247936
1-chloro-3-(2-ethylpentyl)-5-fluorobenzene
CID 134350975
ethyl 2-chloro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 83194781
ethyl 2-chloro-2-(3,5-difluorophenyl)acetate
CID 106531981
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
ethyl 3-(3-chloro-5-fluoroanilino)-2-methylpropanoate
CID 107364733
ethyl 2-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoate
CID 170885231
2-[(3-chloro-5-fluorophenyl)methylamino]-N-propylpropanamide
CID 114452378
2-chloro-1-(3-chloro-5-fluorophenyl)butan-1-one
CID 130820578
ethyl 2-(3-chloro-5-fluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114453696
(2S)-4-(3-chloro-5-fluorophenyl)butan-2-amine
CID 130650457

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate?
The IUPAC name of ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate (CID 107371228) is ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate.
What is the SMILES notation for ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate?
The canonical SMILES for ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate is CCOC(=O)C(Cl)Cc1cc(F)cc(Cl)c1.
What is the InChIKey of ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate?
The InChIKey is DJFQFAAXKDTQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO2/c1-2-16-11(15)10(13)5-7-3-8(12)6-9(14)4-7/h3-4,6,10H,2,5H2,1H3.
What are the key properties of ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate?
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate has a molecular weight of 265.11 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate is sourced from PubChem (CID 107371228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).