1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene

C11H14ClFO — CID 90305817

IUPAC1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(C)(C)C)c(Cl)c1F
InChIInChI=1S/C11H14ClFO/c1-11(2,3)7-5-6-8(14-4)10(13)9(7)12/h5-6H,1-4H3
InChIKeyDXDPJSCKBOOBIC-UHFFFAOYSA-N
MW216.68 g/mol
LogP3.79
Rot. Bonds1

About 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene

1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene (PubChem CID 90305817) has the molecular formula C11H14ClFO and a molecular weight of 216.68 g/mol. Its IUPAC name is 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene
PubChem CID90305817
Molecular FormulaC11H14ClFO
Molecular Weight216.68 g/mol
Exact Mass216.07
IUPAC Name1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene
SMILESCOc1ccc(C(C)(C)C)c(Cl)c1F
InChIInChI=1S/C11H14ClFO/c1-11(2,3)7-5-6-8(14-4)10(13)9(7)12/h5-6H,1-4H3
InChIKeyDXDPJSCKBOOBIC-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene?
The IUPAC name of 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene (CID 90305817) is 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene.
What is the SMILES notation for 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene?
The canonical SMILES for 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene is COc1ccc(C(C)(C)C)c(Cl)c1F.
What is the InChIKey of 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene?
The InChIKey is DXDPJSCKBOOBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFO/c1-11(2,3)7-5-6-8(14-4)10(13)9(7)12/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene?
1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene has a molecular weight of 216.68 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-chloro-3-fluoro-4-methoxybenzene is sourced from PubChem (CID 90305817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).