tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane

C19H27F4NO3 — CID 166100948

IUPACtert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C17H21F4NO3.C2H6/c1-16(2,3)25-15(23)22-7-6-13(9-22)24-10-11-4-5-12(8-14(11)18)17(19,20)21;1-2/h4-5,8,13H,6-7,9-10H2,1-3H3;1-2H3
InChIKeyQSAXHBAUCVVNNE-UHFFFAOYSA-N
MW393.42 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane

tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane (PubChem CID 166100948) has the molecular formula C19H27F4NO3 and a molecular weight of 393.42 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
PubChem CID166100948
Molecular FormulaC19H27F4NO3
Molecular Weight393.42 g/mol
Exact Mass393.19
IUPAC Nametert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C17H21F4NO3.C2H6/c1-16(2,3)25-15(23)22-7-6-13(9-22)24-10-11-4-5-12(8-14(11)18)17(19,20)21;1-2/h4-5,8,13H,6-7,9-10H2,1-3H3;1-2H3
InChIKeyQSAXHBAUCVVNNE-UHFFFAOYSA-N
XLogP5.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carboxylic acid
CID 131964994
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
N-[1-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]azetidin-3-yl]acetamide
CID 175974890
(4aS,8aR)-6-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-1,2,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-3-one
CID 159134345
1-(cyclobutyloxymethyl)-2-fluoro-4-(trifluoromethyl)benzene
CID 155024076
[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]methanone
CID 159059374
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
CID 162746154
tert-butyl 7-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162745676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane (CID 166100948) is tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane?
The InChIKey is QSAXHBAUCVVNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F4NO3.C2H6/c1-16(2,3)25-15(23)22-7-6-13(9-22)24-10-11-4-5-12(8-14(11)18)17(19,20)21;1-2/h4-5,8,13H,6-7,9-10H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane?
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane has a molecular weight of 393.42 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane is sourced from PubChem (CID 166100948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).