2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide

C18H28F2N2O2 — CID 71152007

IUPAC2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide
SMILESCCCCOc1cccc(C(F)(F)CNCC(=O)N(CC)CC)c1
InChIInChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
InChIKeyMLCYIAIOTNYMPQ-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.42
Rot. Bonds11

About 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide

2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide (PubChem CID 71152007) has the molecular formula C18H28F2N2O2 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide
PubChem CID71152007
Molecular FormulaC18H28F2N2O2
Molecular Weight342.43 g/mol
Exact Mass342.21
IUPAC Name2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide
SMILESCCCCOc1cccc(C(F)(F)CNCC(=O)N(CC)CC)c1
InChIInChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3
InChIKeyMLCYIAIOTNYMPQ-UHFFFAOYSA-N
XLogP3.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.42
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 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide?
The IUPAC name of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide (CID 71152007) is 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide is CCCCOc1cccc(C(F)(F)CNCC(=O)N(CC)CC)c1.
What is the InChIKey of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide?
The InChIKey is MLCYIAIOTNYMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N2O2/c1-4-7-11-24-16-10-8-9-15(12-16)18(19,20)14-21-13-17(23)22(5-2)6-3/h8-10,12,21H,4-7,11,13-14H2,1-3H3.
What are the key properties of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide?
2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide has a molecular weight of 342.43 g/mol, XLogP of 3.42, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 71152007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).