ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

C13H8Cl2F4O3 — CID 58934938

IUPACethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(F)c(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H8Cl2F4O3/c1-2-21-12(20)6-3-5-9(16)7(14)4-8(15)10(5)22-11(6)13(17,18)19/h3-4,11H,2H2,1H3
InChIKeyIKTPSHIPCXKEHI-UHFFFAOYSA-N
MW359.10 g/mol
LogP4.40
Rot. Bonds2

About ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate

ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (PubChem CID 58934938) has the molecular formula C13H8Cl2F4O3 and a molecular weight of 359.10 g/mol. Its IUPAC name is ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
PubChem CID58934938
Molecular FormulaC13H8Cl2F4O3
Molecular Weight359.10 g/mol
Exact Mass357.98
IUPAC Nameethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate
SMILESCCOC(=O)C1=Cc2c(F)c(Cl)cc(Cl)c2OC1C(F)(F)F
InChIInChI=1S/C13H8Cl2F4O3/c1-2-21-12(20)6-3-5-9(16)7(14)4-8(15)10(5)22-11(6)13(17,18)19/h3-4,11H,2H2,1H3
InChIKeyIKTPSHIPCXKEHI-UHFFFAOYSA-N
XLogP4.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.10
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The IUPAC name of ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate (CID 58934938) is ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The canonical SMILES for ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is CCOC(=O)C1=Cc2c(F)c(Cl)cc(Cl)c2OC1C(F)(F)F.
What is the InChIKey of ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
The InChIKey is IKTPSHIPCXKEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2F4O3/c1-2-21-12(20)6-3-5-9(16)7(14)4-8(15)10(5)22-11(6)13(17,18)19/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate?
ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate has a molecular weight of 359.10 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,8-dichloro-5-fluoro-2-(trifluoromethyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 58934938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).