(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene

C15H23FO — CID 130223873

IUPAC(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC(C)OC1=CC(C(C)(C)C)=C[C@@H](C)C(F)=C1
InChIInChI=1S/C15H23FO/c1-10(2)17-13-8-12(15(4,5)6)7-11(3)14(16)9-13/h7-11H,1-6H3/t11-/m1/s1
InChIKeyXVQBFHWOILDFSU-LLVKDONJSA-N
MW238.35 g/mol
LogP4.77
Rot. Bonds2

About (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene

(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 130223873) has the molecular formula C15H23FO and a molecular weight of 238.35 g/mol. Its IUPAC name is (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID130223873
Molecular FormulaC15H23FO
Molecular Weight238.35 g/mol
Exact Mass238.17
IUPAC Name(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC(C)OC1=CC(C(C)(C)C)=C[C@@H](C)C(F)=C1
InChIInChI=1S/C15H23FO/c1-10(2)17-13-8-12(15(4,5)6)7-11(3)14(16)9-13/h7-11H,1-6H3/t11-/m1/s1
InChIKeyXVQBFHWOILDFSU-LLVKDONJSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene (CID 130223873) is (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene is CC(C)OC1=CC(C(C)(C)C)=C[C@@H](C)C(F)=C1.
What is the InChIKey of (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is XVQBFHWOILDFSU-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23FO/c1-10(2)17-13-8-12(15(4,5)6)7-11(3)14(16)9-13/h7-11H,1-6H3/t11-/m1/s1.
What are the key properties of (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene?
(7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 238.35 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-tert-butyl-1-fluoro-7-methyl-3-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 130223873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).