1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide

C18H23F2NO3 — CID 170459442

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide
SMILESCCCCCCCNC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H23F2NO3/c1-2-3-4-5-6-11-21-16(22)17(9-10-17)13-7-8-14-15(12-13)24-18(19,20)23-14/h7-8,12H,2-6,9-11H2,1H3,(H,21,22)
InChIKeyZSIPICZFIDAMIU-UHFFFAOYSA-N
MW339.38 g/mol
LogP4.13
Rot. Bonds8

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide (PubChem CID 170459442) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide
PubChem CID170459442
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide
SMILESCCCCCCCNC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C18H23F2NO3/c1-2-3-4-5-6-11-21-16(22)17(9-10-17)13-7-8-14-15(12-13)24-18(19,20)23-14/h7-8,12H,2-6,9-11H2,1H3,(H,21,22)
InChIKeyZSIPICZFIDAMIU-UHFFFAOYSA-N
XLogP4.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide (CID 170459442) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide is CCCCCCCNC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide?
The InChIKey is ZSIPICZFIDAMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-2-3-4-5-6-11-21-16(22)17(9-10-17)13-7-8-14-15(12-13)24-18(19,20)23-14/h7-8,12H,2-6,9-11H2,1H3,(H,21,22).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide has a molecular weight of 339.38 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-heptylcyclopropane-1-carboxamide is sourced from PubChem (CID 170459442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).