2-(butoxymethyl)-1-chloro-3-fluorobenzene

C11H14ClFO — CID 91718296

IUPAC2-(butoxymethyl)-1-chloro-3-fluorobenzene
SMILESCCCCOCc1c(F)cccc1Cl
InChIInChI=1S/C11H14ClFO/c1-2-3-7-14-8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3
InChIKeyRXVKSAQLTSSUEF-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.80
Rot. Bonds5

About 2-(butoxymethyl)-1-chloro-3-fluorobenzene

2-(butoxymethyl)-1-chloro-3-fluorobenzene (PubChem CID 91718296) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is 2-(butoxymethyl)-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-(butoxymethyl)-1-chloro-3-fluorobenzene
PubChem CID91718296
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name2-(butoxymethyl)-1-chloro-3-fluorobenzene
SMILESCCCCOCc1c(F)cccc1Cl
InChIInChI=1S/C11H14ClFO/c1-2-3-7-14-8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3
InChIKeyRXVKSAQLTSSUEF-UHFFFAOYSA-N
XLogP3.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1-chloro-3-fluorobenzene?
The IUPAC name of 2-(butoxymethyl)-1-chloro-3-fluorobenzene (CID 91718296) is 2-(butoxymethyl)-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-(butoxymethyl)-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-(butoxymethyl)-1-chloro-3-fluorobenzene is CCCCOCc1c(F)cccc1Cl.
What is the InChIKey of 2-(butoxymethyl)-1-chloro-3-fluorobenzene?
The InChIKey is RXVKSAQLTSSUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c1-2-3-7-14-8-9-10(12)5-4-6-11(9)13/h4-6H,2-3,7-8H2,1H3.
What are the key properties of 2-(butoxymethyl)-1-chloro-3-fluorobenzene?
2-(butoxymethyl)-1-chloro-3-fluorobenzene has a molecular weight of 216.68 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1-chloro-3-fluorobenzene is sourced from PubChem (CID 91718296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).