4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

C13H14F2O3 — CID 151239880

IUPAC4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=CC(=O)C1(O)C1=CC(F)(F)CC=C1
InChIInChI=1S/C13H14F2O3/c1-8(2)18-11-6-10(16)13(11,17)9-4-3-5-12(14,15)7-9/h3-4,6-8,17H,5H2,1-2H3
InChIKeyNQBORZCDBBFLMB-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.13
Rot. Bonds3

About 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one

4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 151239880) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID151239880
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=CC(=O)C1(O)C1=CC(F)(F)CC=C1
InChIInChI=1S/C13H14F2O3/c1-8(2)18-11-6-10(16)13(11,17)9-4-3-5-12(14,15)7-9/h3-4,6-8,17H,5H2,1-2H3
InChIKeyNQBORZCDBBFLMB-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2,3-dimethyl-6-(trifluoromethyl)-2H-pyran-4-one
CID 23272727
4-Hydroxy-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
CID 132507513

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one (CID 151239880) is 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is CC(C)OC1=CC(=O)C1(O)C1=CC(F)(F)CC=C1.
What is the InChIKey of 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is NQBORZCDBBFLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c1-8(2)18-11-6-10(16)13(11,17)9-4-3-5-12(14,15)7-9/h3-4,6-8,17H,5H2,1-2H3.
What are the key properties of 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one?
4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 256.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclohexa-1,5-dien-1-yl)-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 151239880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).