4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene

C13H21FO — CID 142506733

IUPAC4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=C(F)C=C(C(C)(C)C)CC1
InChIInChI=1S/C13H21FO/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyXPSSCKYSRNXRBQ-UHFFFAOYSA-N
MW212.31 g/mol
LogP4.36
Rot. Bonds2

About 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene

4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 142506733) has the molecular formula C13H21FO and a molecular weight of 212.31 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene
PubChem CID142506733
Molecular FormulaC13H21FO
Molecular Weight212.31 g/mol
Exact Mass212.16
IUPAC Name4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene
SMILESCC(C)OC1=C(F)C=C(C(C)(C)C)CC1
InChIInChI=1S/C13H21FO/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5/h8-9H,6-7H2,1-5H3
InChIKeyXPSSCKYSRNXRBQ-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene (CID 142506733) is 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene is CC(C)OC1=C(F)C=C(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is XPSSCKYSRNXRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO/c1-9(2)15-12-7-6-10(8-11(12)14)13(3,4)5/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene?
4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 212.31 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-fluoro-1-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 142506733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).