(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate

C8H8F2O3 — CID 66763989

IUPAC(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
SMILESCC1=CC=CC(OC(=O)O)C1(F)F
InChIInChI=1S/C8H8F2O3/c1-5-3-2-4-6(8(5,9)10)13-7(11)12/h2-4,6H,1H3,(H,11,12)
InChIKeyDRGDFEAQQVHUSG-UHFFFAOYSA-N
MW190.14 g/mol
LogP2.20
Rot. Bonds1

About (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate

(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate (PubChem CID 66763989) has the molecular formula C8H8F2O3 and a molecular weight of 190.14 g/mol. Its IUPAC name is (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
PubChem CID66763989
Molecular FormulaC8H8F2O3
Molecular Weight190.14 g/mol
Exact Mass190.04
IUPAC Name(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate
SMILESCC1=CC=CC(OC(=O)O)C1(F)F
InChIInChI=1S/C8H8F2O3/c1-5-3-2-4-6(8(5,9)10)13-7(11)12/h2-4,6H,1H3,(H,11,12)
InChIKeyDRGDFEAQQVHUSG-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.14
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The IUPAC name of (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate (CID 66763989) is (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate.
What is the SMILES notation for (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The canonical SMILES for (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate is CC1=CC=CC(OC(=O)O)C1(F)F.
What is the InChIKey of (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
The InChIKey is DRGDFEAQQVHUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O3/c1-5-3-2-4-6(8(5,9)10)13-7(11)12/h2-4,6H,1H3,(H,11,12).
What are the key properties of (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate?
(6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate has a molecular weight of 190.14 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylcyclohexa-2,4-dien-1-yl) hydrogen carbonate is sourced from PubChem (CID 66763989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).