ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one

C19H30F3NO2 — CID 166100781

IUPACethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
SMILESCC.CC.CCC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2.2C2H6/c1-2-14(20)19-8-7-13(9-19)21-10-11-3-5-12(6-4-11)15(16,17)18;2*1-2/h3-6,13H,2,7-10H2,1H3;2*1-2H3
InChIKeyULBHHYJILKVCFS-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.29
Rot. Bonds4

About ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one

ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 166100781) has the molecular formula C19H30F3NO2 and a molecular weight of 361.45 g/mol. Its IUPAC name is ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
PubChem CID166100781
Molecular FormulaC19H30F3NO2
Molecular Weight361.45 g/mol
Exact Mass361.22
IUPAC Nameethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one
SMILESCC.CC.CCC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2.2C2H6/c1-2-14(20)19-8-7-13(9-19)21-10-11-3-5-12(6-4-11)15(16,17)18;2*1-2/h3-6,13H,2,7-10H2,1H3;2*1-2H3
InChIKeyULBHHYJILKVCFS-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
3,3-dimethyl-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]butan-1-one
CID 42844101
2-(trifluoromethyl)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100610
2-(4-chlorophenoxy)-1-[(3S)-3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]ethanone
CID 93223135
ethyl 4-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexane-1-carboxylate
CID 122476650
(4-chlorophenyl)-[3-[[4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]methanone
CID 46028668
1-propanoyl-N-[4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 113007799
1-[3-[(4-chlorophenyl)methoxy]azetidin-1-yl]propan-1-one
CID 53034672
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;N-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfanyl]methanamine
CID 166100916
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
1-[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 90639254
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one (CID 166100781) is ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one is CC.CC.CCC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ULBHHYJILKVCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2.2C2H6/c1-2-14(20)19-8-7-13(9-19)21-10-11-3-5-12(6-4-11)15(16,17)18;2*1-2/h3-6,13H,2,7-10H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one?
ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 361.45 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 166100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).