2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone

C18H26F2N2O2 — CID 71181847

IUPAC2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCCCCOc1cccc(C(F)(F)CNCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3
InChIKeyAHBUYLAFSYCLIB-UHFFFAOYSA-N
MW340.41 g/mol
LogP3.17
Rot. Bonds9

About 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone

2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 71181847) has the molecular formula C18H26F2N2O2 and a molecular weight of 340.41 g/mol. Its IUPAC name is 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID71181847
Molecular FormulaC18H26F2N2O2
Molecular Weight340.41 g/mol
Exact Mass340.20
IUPAC Name2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCCCCOc1cccc(C(F)(F)CNCC(=O)N2CCCC2)c1
InChIInChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3
InChIKeyAHBUYLAFSYCLIB-UHFFFAOYSA-N
XLogP3.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 53.17
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]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone (CID 71181847) is 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone is CCCCOc1cccc(C(F)(F)CNCC(=O)N2CCCC2)c1.
What is the InChIKey of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is AHBUYLAFSYCLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2O2/c1-2-3-11-24-16-8-6-7-15(12-16)18(19,20)14-21-13-17(23)22-9-4-5-10-22/h6-8,12,21H,2-5,9-11,13-14H2,1H3.
What are the key properties of 2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone?
2-[[2-(3-butoxyphenyl)-2,2-difluoroethyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 340.41 g/mol, XLogP of 3.17, 9 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]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 71181847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).