1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene

C13H19FO — CID 146424482

IUPAC1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene
SMILESCOCc1cc(F)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C13H19FO/c1-9-11(13(2,3)4)6-10(8-15-5)7-12(9)14/h6-7H,8H2,1-5H3
InChIKeyNZDPMAUGTPULLG-UHFFFAOYSA-N
MW210.29 g/mol
LogP3.58
Rot. Bonds2

About 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene

1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene (PubChem CID 146424482) has the molecular formula C13H19FO and a molecular weight of 210.29 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene
PubChem CID146424482
Molecular FormulaC13H19FO
Molecular Weight210.29 g/mol
Exact Mass210.14
IUPAC Name1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene
SMILESCOCc1cc(F)c(C)c(C(C)(C)C)c1
InChIInChI=1S/C13H19FO/c1-9-11(13(2,3)4)6-10(8-15-5)7-12(9)14/h6-7H,8H2,1-5H3
InChIKeyNZDPMAUGTPULLG-UHFFFAOYSA-N
XLogP3.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.29
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene?
The IUPAC name of 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene (CID 146424482) is 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene.
What is the SMILES notation for 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene?
The canonical SMILES for 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene is COCc1cc(F)c(C)c(C(C)(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene?
The InChIKey is NZDPMAUGTPULLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO/c1-9-11(13(2,3)4)6-10(8-15-5)7-12(9)14/h6-7H,8H2,1-5H3.
What are the key properties of 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene?
1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene has a molecular weight of 210.29 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-5-(methoxymethyl)-2-methylbenzene is sourced from PubChem (CID 146424482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).