[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

C14H12BrF6NO3 — CID 146380602

IUPAC[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C14H12BrF6NO3/c1-7-10(4-5-22(7)25-12(23)14(19,20)21)24-11-6-8(13(16,17)18)2-3-9(11)15/h2-3,6-7,10H,4-5H2,1H3/t7-,10+/m1/s1
InChIKeyHRAUSAXCLXHVGB-XCBNKYQSSA-N
MW436.15 g/mol
LogP4.33
Rot. Bonds3

About [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate

[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146380602) has the molecular formula C14H12BrF6NO3 and a molecular weight of 436.15 g/mol. Its IUPAC name is [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146380602
Molecular FormulaC14H12BrF6NO3
Molecular Weight436.15 g/mol
Exact Mass434.99
IUPAC Name[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1OC(=O)C(F)(F)F
InChIInChI=1S/C14H12BrF6NO3/c1-7-10(4-5-22(7)25-12(23)14(19,20)21)24-11-6-8(13(16,17)18)2-3-9(11)15/h2-3,6-7,10H,4-5H2,1H3/t7-,10+/m1/s1
InChIKeyHRAUSAXCLXHVGB-XCBNKYQSSA-N
XLogP4.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.15
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 146380602) is [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is C[C@@H]1[C@@H](Oc2cc(C(F)(F)F)ccc2Br)CCN1OC(=O)C(F)(F)F.
What is the InChIKey of [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is HRAUSAXCLXHVGB-XCBNKYQSSA-N. The full InChI is InChI=1S/C14H12BrF6NO3/c1-7-10(4-5-22(7)25-12(23)14(19,20)21)24-11-6-8(13(16,17)18)2-3-9(11)15/h2-3,6-7,10H,4-5H2,1H3/t7-,10+/m1/s1.
What are the key properties of [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 436.15 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[2-bromo-5-(trifluoromethyl)phenoxy]-2-methylpyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146380602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).