2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide

C19H17F2NO3 — CID 46239501

IUPAC2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H17F2NO3/c20-19(21)24-16-9-8-14(11-17(16)25-19)18(23)22-15-7-3-6-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-9,11,15H,3,6-7,10H2,(H,22,23)
InChIKeyGGMWKYHGGGQILJ-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.69
Rot. Bonds2

About 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide

2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 46239501) has the molecular formula C19H17F2NO3 and a molecular weight of 345.35 g/mol. Its IUPAC name is 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID46239501
Molecular FormulaC19H17F2NO3
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H17F2NO3/c20-19(21)24-16-9-8-14(11-17(16)25-19)18(23)22-15-7-3-6-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-9,11,15H,3,6-7,10H2,(H,22,23)
InChIKeyGGMWKYHGGGQILJ-UHFFFAOYSA-N
XLogP3.69
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide (CID 46239501) is 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide is O=C(NC1CCCc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is GGMWKYHGGGQILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2NO3/c20-19(21)24-16-9-8-14(11-17(16)25-19)18(23)22-15-7-3-6-12-4-1-2-5-13(12)10-15/h1-2,4-5,8-9,11,15H,3,6-7,10H2,(H,22,23).
What are the key properties of 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide?
2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 345.35 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 46239501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).