2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone

C18H23F5N2O2 — CID 71181959

IUPAC2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2
InChIKeySXYKINBAZCLVRK-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.71
Rot. Bonds9

About 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone

2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 71181959) has the molecular formula C18H23F5N2O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID71181959
Molecular FormulaC18H23F5N2O2
Molecular Weight394.38 g/mol
Exact Mass394.17
IUPAC Name2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone
SMILESO=C(CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2
InChIKeySXYKINBAZCLVRK-UHFFFAOYSA-N
XLogP3.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.71
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-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone (CID 71181959) is 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone is O=C(CNCC(F)(F)c1cccc(OCCCC(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is SXYKINBAZCLVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F5N2O2/c19-17(20,13-24-12-16(26)25-8-1-2-9-25)14-5-3-6-15(11-14)27-10-4-7-18(21,22)23/h3,5-6,11,24H,1-2,4,7-10,12-13H2.
What are the key properties of 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone?
2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 394.38 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,2-difluoro-2-[3-(4,4,4-trifluorobutoxy)phenyl]ethyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 71181959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).