(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine

C14H16F5NO — CID 71041412

IUPAC(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine
SMILESCOC[C@H](N1CC[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C14H16F5NO/c1-21-8-13(14(17,18)19)20-5-4-10(7-20)9-2-3-11(15)12(16)6-9/h2-3,6,10,13H,4-5,7-8H2,1H3/t10-,13-/m0/s1
InChIKeyOMQBKYZNIYQWSJ-GWCFXTLKSA-N
MW309.28 g/mol
LogP3.33
Rot. Bonds4

About (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine

(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine (PubChem CID 71041412) has the molecular formula C14H16F5NO and a molecular weight of 309.28 g/mol. Its IUPAC name is (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine
PubChem CID71041412
Molecular FormulaC14H16F5NO
Molecular Weight309.28 g/mol
Exact Mass309.12
IUPAC Name(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine
SMILESCOC[C@H](N1CC[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F
InChIInChI=1S/C14H16F5NO/c1-21-8-13(14(17,18)19)20-5-4-10(7-20)9-2-3-11(15)12(16)6-9/h2-3,6,10,13H,4-5,7-8H2,1H3/t10-,13-/m0/s1
InChIKeyOMQBKYZNIYQWSJ-GWCFXTLKSA-N
XLogP3.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine?
The IUPAC name of (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine (CID 71041412) is (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine.
What is the SMILES notation for (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine?
The canonical SMILES for (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine is COC[C@H](N1CC[C@H](c2ccc(F)c(F)c2)C1)C(F)(F)F.
What is the InChIKey of (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine?
The InChIKey is OMQBKYZNIYQWSJ-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H16F5NO/c1-21-8-13(14(17,18)19)20-5-4-10(7-20)9-2-3-11(15)12(16)6-9/h2-3,6,10,13H,4-5,7-8H2,1H3/t10-,13-/m0/s1.
What are the key properties of (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine?
(3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine has a molecular weight of 309.28 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-difluorophenyl)-1-[(2S)-1,1,1-trifluoro-3-methoxypropan-2-yl]pyrrolidine is sourced from PubChem (CID 71041412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).