1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene

C14H20ClFO3 — CID 55143109

IUPAC1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene
SMILESCCOC(Cc1c(F)cccc1Cl)(OCC)OCC
InChIInChI=1S/C14H20ClFO3/c1-4-17-14(18-5-2,19-6-3)10-11-12(15)8-7-9-13(11)16/h7-9H,4-6,10H2,1-3H3
InChIKeyLVEYFJUTEXEUTO-UHFFFAOYSA-N
MW290.76 g/mol
LogP3.78
Rot. Bonds8

About 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene

1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene (PubChem CID 55143109) has the molecular formula C14H20ClFO3 and a molecular weight of 290.76 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene
PubChem CID55143109
Molecular FormulaC14H20ClFO3
Molecular Weight290.76 g/mol
Exact Mass290.11
IUPAC Name1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene
SMILESCCOC(Cc1c(F)cccc1Cl)(OCC)OCC
InChIInChI=1S/C14H20ClFO3/c1-4-17-14(18-5-2,19-6-3)10-11-12(15)8-7-9-13(11)16/h7-9H,4-6,10H2,1-3H3
InChIKeyLVEYFJUTEXEUTO-UHFFFAOYSA-N
XLogP3.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.76
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene (CID 55143109) is 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene is CCOC(Cc1c(F)cccc1Cl)(OCC)OCC.
What is the InChIKey of 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene?
The InChIKey is LVEYFJUTEXEUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO3/c1-4-17-14(18-5-2,19-6-3)10-11-12(15)8-7-9-13(11)16/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene?
1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene has a molecular weight of 290.76 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2,2,2-triethoxyethyl)benzene is sourced from PubChem (CID 55143109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).