2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene

C11H14ClFO — CID 91718299

IUPAC2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene
SMILESCCC(C)OCc1c(F)cccc1Cl
InChIInChI=1S/C11H14ClFO/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8H,3,7H2,1-2H3
InChIKeyABVUZZSEKMDINB-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.79
Rot. Bonds4

About 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene

2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene (PubChem CID 91718299) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene.

Molecular Properties

Compound Name2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene
PubChem CID91718299
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene
SMILESCCC(C)OCc1c(F)cccc1Cl
InChIInChI=1S/C11H14ClFO/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8H,3,7H2,1-2H3
InChIKeyABVUZZSEKMDINB-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene?
The IUPAC name of 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene (CID 91718299) is 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene.
What is the SMILES notation for 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene?
The canonical SMILES for 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene is CCC(C)OCc1c(F)cccc1Cl.
What is the InChIKey of 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene?
The InChIKey is ABVUZZSEKMDINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c1-3-8(2)14-7-9-10(12)5-4-6-11(9)13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene?
2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene has a molecular weight of 216.68 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-yloxymethyl)-1-chloro-3-fluorobenzene is sourced from PubChem (CID 91718299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).