ethyl 4-chloro-2,3,6-trifluorobenzoate

C9H6ClF3O2 — CID 134643432

IUPACethyl 4-chloro-2,3,6-trifluorobenzoate
SMILESCCOC(=O)c1c(F)cc(Cl)c(F)c1F
InChIInChI=1S/C9H6ClF3O2/c1-2-15-9(14)6-5(11)3-4(10)7(12)8(6)13/h3H,2H2,1H3
InChIKeyNXOBJQYUTDQDRN-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.93
Rot. Bonds2

About ethyl 4-chloro-2,3,6-trifluorobenzoate

ethyl 4-chloro-2,3,6-trifluorobenzoate (PubChem CID 134643432) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is ethyl 4-chloro-2,3,6-trifluorobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2,3,6-trifluorobenzoate
PubChem CID134643432
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Nameethyl 4-chloro-2,3,6-trifluorobenzoate
SMILESCCOC(=O)c1c(F)cc(Cl)c(F)c1F
InChIInChI=1S/C9H6ClF3O2/c1-2-15-9(14)6-5(11)3-4(10)7(12)8(6)13/h3H,2H2,1H3
InChIKeyNXOBJQYUTDQDRN-UHFFFAOYSA-N
XLogP2.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-chloro-2,5,6-trifluorobenzoate
CID 134644179
ethyl 2,3,6-trifluoro-4-(trifluoromethyl)benzoate
CID 170871947
ethyl 2-amino-5,6-dichloro-3-fluorobenzoate
CID 130486597
ethyl 2,4,6-trifluoro-3-nitrosobenzoate
CID 88859746
ethyl 4-(2,5-dichlorophenyl)-2,3,5,6-tetrafluorobenzoate
CID 119005529
ethyl 6-chloro-3-fluoro-2-methylbenzoate
CID 130921289
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 3-amino-6-chloro-2-fluorobenzoate
CID 59418461
ethyl 4-chloro-2,3-difluorobenzoate
CID 46311295
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
ethyl 2,3-dibromo-4,6-difluorobenzoate
CID 134631805

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,3,6-trifluorobenzoate?
The IUPAC name of ethyl 4-chloro-2,3,6-trifluorobenzoate (CID 134643432) is ethyl 4-chloro-2,3,6-trifluorobenzoate.
What is the SMILES notation for ethyl 4-chloro-2,3,6-trifluorobenzoate?
The canonical SMILES for ethyl 4-chloro-2,3,6-trifluorobenzoate is CCOC(=O)c1c(F)cc(Cl)c(F)c1F.
What is the InChIKey of ethyl 4-chloro-2,3,6-trifluorobenzoate?
The InChIKey is NXOBJQYUTDQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c1-2-15-9(14)6-5(11)3-4(10)7(12)8(6)13/h3H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2,3,6-trifluorobenzoate?
ethyl 4-chloro-2,3,6-trifluorobenzoate has a molecular weight of 238.59 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,3,6-trifluorobenzoate is sourced from PubChem (CID 134643432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).