3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one

C13H19FO2 — CID 123723448

IUPAC3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(F)C1=CC(=O)C=CC1(C)C(C)C(C)O
InChIInChI=1S/C13H19FO2/c1-8(10(3)15)13(4)6-5-11(16)7-12(13)9(2)14/h5-10,15H,1-4H3
InChIKeyOBLAIZNOEUMRCC-UHFFFAOYSA-N
MW226.29 g/mol
LogP2.43
Rot. Bonds3

About 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one

3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one (PubChem CID 123723448) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
PubChem CID123723448
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Name3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one
SMILESCC(F)C1=CC(=O)C=CC1(C)C(C)C(C)O
InChIInChI=1S/C13H19FO2/c1-8(10(3)15)13(4)6-5-11(16)7-12(13)9(2)14/h5-10,15H,1-4H3
InChIKeyOBLAIZNOEUMRCC-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one (CID 123723448) is 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one is CC(F)C1=CC(=O)C=CC1(C)C(C)C(C)O.
What is the InChIKey of 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
The InChIKey is OBLAIZNOEUMRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FO2/c1-8(10(3)15)13(4)6-5-11(16)7-12(13)9(2)14/h5-10,15H,1-4H3.
What are the key properties of 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one?
3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one has a molecular weight of 226.29 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethyl)-4-(3-hydroxybutan-2-yl)-4-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 123723448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).