1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate

C21H16F6N2O3 — CID 54761719

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C3)c2)c1
InChIInChI=1S/C21H16F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-8-7-17(12-29)31-16-6-2-5-15(10-16)14-4-1-3-13(9-14)11-28/h1-6,9-10,17-18H,7-8,12H2
InChIKeyKIGKPVYHOGOXME-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.31
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate (PubChem CID 54761719) has the molecular formula C21H16F6N2O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
PubChem CID54761719
Molecular FormulaC21H16F6N2O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate
SMILESN#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C3)c2)c1
InChIInChI=1S/C21H16F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-8-7-17(12-29)31-16-6-2-5-15(10-16)14-4-1-3-13(9-14)11-28/h1-6,9-10,17-18H,7-8,12H2
InChIKeyKIGKPVYHOGOXME-UHFFFAOYSA-N
XLogP5.31
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-[3-(4-fluorophenyl)phenoxy]pyrrolidine-1-carboxylate
CID 140610447
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712
3-[1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]piperidin-4-yl]oxybenzonitrile
CID 129380390
ethyl 4-[4-(3-cyanophenyl)phenoxy]-2-(trifluoromethyl)piperidine-1-carboxylate
CID 89480905
tert-butyl (3S,4S)-4-(3-cyanophenoxy)-3-hydroxypiperidine-1-carboxylate
CID 129278341
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
3-[1-[2-(1-hydroxycyclopentyl)acetyl]piperidin-4-yl]oxybenzonitrile
CID 111538092
3-(azetidin-3-yloxy)benzonitrile;2,2,2-trifluoroacetic acid
CID 166747193
propan-2-yl 4-[3-(4-methylsulfonylphenyl)phenoxy]piperidine-1-carboxylate
CID 143981454
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
CID 123284912
tert-butyl 3-[3-[4-(4-cyanophenoxy)-1-(oxan-2-yl)pyrazol-3-yl]phenoxy]pyrrolidine-1-carboxylate
CID 121305643
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate (CID 54761719) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate is N#Cc1cccc(-c2cccc(OC3CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C3)c2)c1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is KIGKPVYHOGOXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O3/c22-20(23,24)18(21(25,26)27)32-19(30)29-8-7-17(12-29)31-16-6-2-5-15(10-16)14-4-1-3-13(9-14)11-28/h1-6,9-10,17-18H,7-8,12H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 54761719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).