(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine

C13H15BrF3NO2 — CID 172647888

IUPAC(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
SMILESCO[C@@H]1CCN(Cc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H15BrF3NO2/c1-19-11-4-5-18(8-11)7-9-2-3-10(14)6-12(9)20-13(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyPFSBWAHRYBBTSQ-LLVKDONJSA-N
MW354.17 g/mol
LogP3.57
Rot. Bonds4

About (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine

(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine (PubChem CID 172647888) has the molecular formula C13H15BrF3NO2 and a molecular weight of 354.17 g/mol. Its IUPAC name is (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
PubChem CID172647888
Molecular FormulaC13H15BrF3NO2
Molecular Weight354.17 g/mol
Exact Mass353.02
IUPAC Name(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine
SMILESCO[C@@H]1CCN(Cc2ccc(Br)cc2OC(F)(F)F)C1
InChIInChI=1S/C13H15BrF3NO2/c1-19-11-4-5-18(8-11)7-9-2-3-10(14)6-12(9)20-13(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1
InChIKeyPFSBWAHRYBBTSQ-LLVKDONJSA-N
XLogP3.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
4-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-3-(trifluoromethyl)aniline
CID 164559846
4-[4-bromo-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]morpholine
CID 166094141
4-[4-bromo-2-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]phenyl]morpholine
CID 166094486
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
(3R)-1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-3-methoxypyrrolidine
CID 172647841
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
[5-fluoro-2-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]boronic acid
CID 103537516
1-[[3-bromo-5-(trifluoromethoxy)phenyl]methyl]-4-methoxypiperidine
CID 172648439
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
(3R)-1-[(3-bromo-2-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647800

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine?
The IUPAC name of (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine (CID 172647888) is (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine.
What is the SMILES notation for (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine?
The canonical SMILES for (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine is CO[C@@H]1CCN(Cc2ccc(Br)cc2OC(F)(F)F)C1.
What is the InChIKey of (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine?
The InChIKey is PFSBWAHRYBBTSQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H15BrF3NO2/c1-19-11-4-5-18(8-11)7-9-2-3-10(14)6-12(9)20-13(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3/t11-/m1/s1.
What are the key properties of (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine?
(3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine has a molecular weight of 354.17 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 172647888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).