ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate

C10H9ClF3NO2 — CID 133104034

IUPACethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(F)cc(C(F)F)c1CCl
InChIInChI=1S/C10H9ClF3NO2/c1-2-17-10(16)8-6(4-11)5(9(13)14)3-7(12)15-8/h3,9H,2,4H2,1H3
InChIKeyCNVIOYPCYMTCQF-UHFFFAOYSA-N
MW267.63 g/mol
LogP3.07
Rot. Bonds4

About ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate

ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate (PubChem CID 133104034) has the molecular formula C10H9ClF3NO2 and a molecular weight of 267.63 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
PubChem CID133104034
Molecular FormulaC10H9ClF3NO2
Molecular Weight267.63 g/mol
Exact Mass267.03
IUPAC Nameethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
SMILESCCOC(=O)c1nc(F)cc(C(F)F)c1CCl
InChIInChI=1S/C10H9ClF3NO2/c1-2-17-10(16)8-6(4-11)5(9(13)14)3-7(12)15-8/h3,9H,2,4H2,1H3
InChIKeyCNVIOYPCYMTCQF-UHFFFAOYSA-N
XLogP3.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.63
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(chloromethyl)-6-(difluoromethyl)-4-fluoropyridine-2-carboxylate
CID 133103828
ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819
ethyl 5-chloro-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 134672008
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969
ethyl 2-[4-(difluoromethyl)-2,6-difluoro-3-pyridinyl]acetate
CID 134669228
ethyl 6-amino-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134664601
ethyl 2-(bromomethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104522
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
ethyl 4-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133090953
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate (CID 133104034) is ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate is CCOC(=O)c1nc(F)cc(C(F)F)c1CCl.
What is the InChIKey of ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
The InChIKey is CNVIOYPCYMTCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO2/c1-2-17-10(16)8-6(4-11)5(9(13)14)3-7(12)15-8/h3,9H,2,4H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate?
ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate has a molecular weight of 267.63 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 133104034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).