carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate

C17H14Cl2F2O4 — CID 157101002

IUPACcarbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate
SMILESCCc1ccc(Cl)cc1F.O=C=O.O=COCc1ccc(Cl)cc1F
InChIInChI=1S/C8H6ClFO2.C8H8ClF.CO2/c9-7-2-1-6(4-12-5-11)8(10)3-7;1-2-6-3-4-7(9)5-8(6)10;2-1-3/h1-3,5H,4H2;3-5H,2H2,1H3;
InChIKeyAFTKPTJRNNQNRQ-UHFFFAOYSA-N
MW391.20 g/mol
LogP4.61
Rot. Bonds4

About carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate

carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate (PubChem CID 157101002) has the molecular formula C17H14Cl2F2O4 and a molecular weight of 391.20 g/mol. Its IUPAC name is carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate.

Molecular Properties

Compound Namecarbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate
PubChem CID157101002
Molecular FormulaC17H14Cl2F2O4
Molecular Weight391.20 g/mol
Exact Mass390.02
IUPAC Namecarbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate
SMILESCCc1ccc(Cl)cc1F.O=C=O.O=COCc1ccc(Cl)cc1F
InChIInChI=1S/C8H6ClFO2.C8H8ClF.CO2/c9-7-2-1-6(4-12-5-11)8(10)3-7;1-2-6-3-4-7(9)5-8(6)10;2-1-3/h1-3,5H,4H2;3-5H,2H2,1H3;
InChIKeyAFTKPTJRNNQNRQ-UHFFFAOYSA-N
XLogP4.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate?
The IUPAC name of carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate (CID 157101002) is carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate.
What is the SMILES notation for carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate?
The canonical SMILES for carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate is CCc1ccc(Cl)cc1F.O=C=O.O=COCc1ccc(Cl)cc1F.
What is the InChIKey of carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate?
The InChIKey is AFTKPTJRNNQNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO2.C8H8ClF.CO2/c9-7-2-1-6(4-12-5-11)8(10)3-7;1-2-6-3-4-7(9)5-8(6)10;2-1-3/h1-3,5H,4H2;3-5H,2H2,1H3;.
What are the key properties of carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate?
carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate has a molecular weight of 391.20 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;4-chloro-1-ethyl-2-fluorobenzene;(4-chloro-2-fluorophenyl)methyl formate is sourced from PubChem (CID 157101002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).