2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene

C11H15FO — CID 143343213

IUPAC2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CCC(OC(C)C)=C(F)C=C1
InChIInChI=1S/C11H15FO/c1-8(2)13-11-7-5-9(3)4-6-10(11)12/h4-6,8H,7H2,1-3H3
InChIKeySYUKGKYGNIOHIM-UHFFFAOYSA-N
MW182.24 g/mol
LogP3.50
Rot. Bonds2

About 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene

2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (PubChem CID 143343213) has the molecular formula C11H15FO and a molecular weight of 182.24 g/mol. Its IUPAC name is 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
PubChem CID143343213
Molecular FormulaC11H15FO
Molecular Weight182.24 g/mol
Exact Mass182.11
IUPAC Name2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene
SMILESCC1=CCC(OC(C)C)=C(F)C=C1
InChIInChI=1S/C11H15FO/c1-8(2)13-11-7-5-9(3)4-6-10(11)12/h4-6,8H,7H2,1-3H3
InChIKeySYUKGKYGNIOHIM-UHFFFAOYSA-N
XLogP3.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The IUPAC name of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene (CID 143343213) is 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene.
What is the SMILES notation for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The canonical SMILES for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is CC1=CCC(OC(C)C)=C(F)C=C1.
What is the InChIKey of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
The InChIKey is SYUKGKYGNIOHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FO/c1-8(2)13-11-7-5-9(3)4-6-10(11)12/h4-6,8H,7H2,1-3H3.
What are the key properties of 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene?
2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene has a molecular weight of 182.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-1-propan-2-yloxycyclohepta-1,3,5-triene is sourced from PubChem (CID 143343213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).