(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol

C9H13FO3 — CID 175089944

IUPAC(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol
SMILESCOC1C=C(CO)C=CC1(F)OC
InChIInChI=1S/C9H13FO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-5,8,11H,6H2,1-2H3
InChIKeyVTGLKVITCOVZJW-UHFFFAOYSA-N
MW188.20 g/mol
LogP0.80
Rot. Bonds3

About (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol

(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol (PubChem CID 175089944) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol.

Molecular Properties

Compound Name(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol
PubChem CID175089944
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Name(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol
SMILESCOC1C=C(CO)C=CC1(F)OC
InChIInChI=1S/C9H13FO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-5,8,11H,6H2,1-2H3
InChIKeyVTGLKVITCOVZJW-UHFFFAOYSA-N
XLogP0.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol?
The IUPAC name of (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol (CID 175089944) is (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol.
What is the SMILES notation for (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol?
The canonical SMILES for (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol is COC1C=C(CO)C=CC1(F)OC.
What is the InChIKey of (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol?
The InChIKey is VTGLKVITCOVZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-12-8-5-7(6-11)3-4-9(8,10)13-2/h3-5,8,11H,6H2,1-2H3.
What are the key properties of (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol?
(4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol has a molecular weight of 188.20 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3,4-dimethoxycyclohexa-1,5-dien-1-yl)methanol is sourced from PubChem (CID 175089944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).