(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid

C14H15F2NO4 — CID 134211411

IUPAC(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid
SMILESCN(CC1CCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O
InChIInChI=1S/C14H15F2NO4/c1-17(13(18)19)7-9-4-2-3-8-5-6-10-12(11(8)9)21-14(15,16)20-10/h5-6,9H,2-4,7H2,1H3,(H,18,19)
InChIKeySNPXWVCMFWHCDK-UHFFFAOYSA-N
MW299.27 g/mol
LogP3.04
Rot. Bonds2

About (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid

(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid (PubChem CID 134211411) has the molecular formula C14H15F2NO4 and a molecular weight of 299.27 g/mol. Its IUPAC name is (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid.

Molecular Properties

Compound Name(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid
PubChem CID134211411
Molecular FormulaC14H15F2NO4
Molecular Weight299.27 g/mol
Exact Mass299.10
IUPAC Name(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid
SMILESCN(CC1CCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O
InChIInChI=1S/C14H15F2NO4/c1-17(13(18)19)7-9-4-2-3-8-5-6-10-12(11(8)9)21-14(15,16)20-10/h5-6,9H,2-4,7H2,1H3,(H,18,19)
InChIKeySNPXWVCMFWHCDK-UHFFFAOYSA-N
XLogP3.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid?
The IUPAC name of (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid (CID 134211411) is (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid.
What is the SMILES notation for (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid?
The canonical SMILES for (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid is CN(CC1CCCc2ccc3c(c21)OC(F)(F)O3)C(=O)O.
What is the InChIKey of (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid?
The InChIKey is SNPXWVCMFWHCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO4/c1-17(13(18)19)7-9-4-2-3-8-5-6-10-12(11(8)9)21-14(15,16)20-10/h5-6,9H,2-4,7H2,1H3,(H,18,19).
What are the key properties of (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid?
(2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid has a molecular weight of 299.27 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoro-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxol-9-yl)methyl-methylcarbamic acid is sourced from PubChem (CID 134211411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).