[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol

C8H11FO2 — CID 150724810

IUPAC[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=CCC(F)(CO)C=C1
InChIInChI=1S/C8H11FO2/c9-8(6-11)3-1-7(5-10)2-4-8/h1-3,10-11H,4-6H2
InChIKeyJQPGNAJQHDZXQF-UHFFFAOYSA-N
MW158.17 g/mol
LogP0.57
Rot. Bonds2

About [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol

[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol (PubChem CID 150724810) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol.

Molecular Properties

Compound Name[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol
PubChem CID150724810
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol
SMILESOCC1=CCC(F)(CO)C=C1
InChIInChI=1S/C8H11FO2/c9-8(6-11)3-1-7(5-10)2-4-8/h1-3,10-11H,4-6H2
InChIKeyJQPGNAJQHDZXQF-UHFFFAOYSA-N
XLogP0.57
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol?
The IUPAC name of [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol (CID 150724810) is [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol.
What is the SMILES notation for [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol?
The canonical SMILES for [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol is OCC1=CCC(F)(CO)C=C1.
What is the InChIKey of [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol?
The InChIKey is JQPGNAJQHDZXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c9-8(6-11)3-1-7(5-10)2-4-8/h1-3,10-11H,4-6H2.
What are the key properties of [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol?
[4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol has a molecular weight of 158.17 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-4-(hydroxymethyl)cyclohexa-1,5-dien-1-yl]methanol is sourced from PubChem (CID 150724810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).