tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate

C12H17FO2 — CID 146814375

IUPACtert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1CC(F)=CC=C1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17FO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeySAUKCYBAHNZSCX-UHFFFAOYSA-N
MW212.26 g/mol
LogP3.15
Rot. Bonds1

About tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate

tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 146814375) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
PubChem CID146814375
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nametert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
SMILESCC1CC(F)=CC=C1C(=O)OC(C)(C)C
InChIInChI=1S/C12H17FO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-6,8H,7H2,1-4H3
InChIKeySAUKCYBAHNZSCX-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate (CID 146814375) is tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate is CC1CC(F)=CC=C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is SAUKCYBAHNZSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h5-6,8H,7H2,1-4H3.
What are the key properties of tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate?
tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 212.26 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 146814375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).