1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene

C14H21FO — CID 59135063

IUPAC1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1cc(F)c(C(C)C)cc1C(C)(C)C
InChIInChI=1S/C14H21FO/c1-9(2)10-7-11(14(3,4)5)13(16-6)8-12(10)15/h7-9H,1-6H3
InChIKeyORLURXZXLNKHKI-UHFFFAOYSA-N
MW224.32 g/mol
LogP4.26
Rot. Bonds2

About 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene

1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene (PubChem CID 59135063) has the molecular formula C14H21FO and a molecular weight of 224.32 g/mol. Its IUPAC name is 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene
PubChem CID59135063
Molecular FormulaC14H21FO
Molecular Weight224.32 g/mol
Exact Mass224.16
IUPAC Name1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene
SMILESCOc1cc(F)c(C(C)C)cc1C(C)(C)C
InChIInChI=1S/C14H21FO/c1-9(2)10-7-11(14(3,4)5)13(16-6)8-12(10)15/h7-9H,1-6H3
InChIKeyORLURXZXLNKHKI-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene?
The IUPAC name of 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene (CID 59135063) is 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene.
What is the SMILES notation for 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene?
The canonical SMILES for 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene is COc1cc(F)c(C(C)C)cc1C(C)(C)C.
What is the InChIKey of 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene?
The InChIKey is ORLURXZXLNKHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO/c1-9(2)10-7-11(14(3,4)5)13(16-6)8-12(10)15/h7-9H,1-6H3.
What are the key properties of 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene?
1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene has a molecular weight of 224.32 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-fluoro-2-methoxy-5-propan-2-ylbenzene is sourced from PubChem (CID 59135063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).