(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol

C10H12F2O3 — CID 139420941

IUPAC(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol
SMILESCOC1=CC(OC)=C(F)C(CO)=C(F)C1
InChIInChI=1S/C10H12F2O3/c1-14-6-3-8(11)7(5-13)10(12)9(4-6)15-2/h4,13H,3,5H2,1-2H3
InChIKeyRAALLYZHHHXGFC-UHFFFAOYSA-N
MW218.20 g/mol
LogP1.96
Rot. Bonds3

About (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol

(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol (PubChem CID 139420941) has the molecular formula C10H12F2O3 and a molecular weight of 218.20 g/mol. Its IUPAC name is (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol.

Molecular Properties

Compound Name(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol
PubChem CID139420941
Molecular FormulaC10H12F2O3
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol
SMILESCOC1=CC(OC)=C(F)C(CO)=C(F)C1
InChIInChI=1S/C10H12F2O3/c1-14-6-3-8(11)7(5-13)10(12)9(4-6)15-2/h4,13H,3,5H2,1-2H3
InChIKeyRAALLYZHHHXGFC-UHFFFAOYSA-N
XLogP1.96
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol?
The IUPAC name of (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol (CID 139420941) is (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol.
What is the SMILES notation for (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol?
The canonical SMILES for (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol is COC1=CC(OC)=C(F)C(CO)=C(F)C1.
What is the InChIKey of (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol?
The InChIKey is RAALLYZHHHXGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2O3/c1-14-6-3-8(11)7(5-13)10(12)9(4-6)15-2/h4,13H,3,5H2,1-2H3.
What are the key properties of (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol?
(2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol has a molecular weight of 218.20 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,7-difluoro-4,6-dimethoxycyclohepta-1,4,6-trien-1-yl)methanol is sourced from PubChem (CID 139420941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).