10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide

C23H34F3NO3 — CID 102335997

IUPAC10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide
SMILESCCN(CC)C(=O)CCCCCCCCC(CC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H34F3NO3/c1-3-27(4-2)22(28)12-10-8-6-5-7-9-11-19(16-23(24,25)26)18-13-14-20-21(15-18)30-17-29-20/h13-15,19H,3-12,16-17H2,1-2H3
InChIKeyOVYAIEFOSDWJFZ-UHFFFAOYSA-N
MW429.52 g/mol
LogP6.44
Rot. Bonds13

About 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide

10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide (PubChem CID 102335997) has the molecular formula C23H34F3NO3 and a molecular weight of 429.52 g/mol. Its IUPAC name is 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide.

Molecular Properties

Compound Name10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide
PubChem CID102335997
Molecular FormulaC23H34F3NO3
Molecular Weight429.52 g/mol
Exact Mass429.25
IUPAC Name10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide
SMILESCCN(CC)C(=O)CCCCCCCCC(CC(F)(F)F)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H34F3NO3/c1-3-27(4-2)22(28)12-10-8-6-5-7-9-11-19(16-23(24,25)26)18-13-14-20-21(15-18)30-17-29-20/h13-15,19H,3-12,16-17H2,1-2H3
InChIKeyOVYAIEFOSDWJFZ-UHFFFAOYSA-N
XLogP6.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
CID 102048256
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048
5-[(3S)-heptan-3-yl]-1,3-benzodioxole
CID 142262614
2-[1,3-benzodioxol-5-yl(hydroxy)methyl]butanoic acid
CID 62399238
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
5-(1,3-benzodioxol-5-yl)-5-(methylamino)pentan-2-one
CID 116956150
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319
(3S)-3-(1,3-benzodioxol-5-yl)-6-methylheptanoic acid
CID 7096848
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,2,3,3-tetrafluoropropanamide
CID 103732398
[2-(1,3-benzodioxol-5-yl)-2-(octanoylamino)ethyl] dihydrogen phosphate
CID 18378415
5-amino-5-(1,3-benzodioxol-5-yl)pentanoic acid
CID 82367144

Frequently Asked Questions

What is the IUPAC name of 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide?
The IUPAC name of 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide (CID 102335997) is 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide.
What is the SMILES notation for 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide?
The canonical SMILES for 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide is CCN(CC)C(=O)CCCCCCCCC(CC(F)(F)F)c1ccc2c(c1)OCO2.
What is the InChIKey of 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide?
The InChIKey is OVYAIEFOSDWJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F3NO3/c1-3-27(4-2)22(28)12-10-8-6-5-7-9-11-19(16-23(24,25)26)18-13-14-20-21(15-18)30-17-29-20/h13-15,19H,3-12,16-17H2,1-2H3.
What are the key properties of 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide?
10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide has a molecular weight of 429.52 g/mol, XLogP of 6.44, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1,3-benzodioxol-5-yl)-N,N-diethyl-12,12,12-trifluorododecanamide is sourced from PubChem (CID 102335997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).