methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

C13H13BrF3NO2 — CID 115512080

IUPACmethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3
InChIKeyVZASCZSZIHOWLM-UHFFFAOYSA-N
MW352.15 g/mol
LogP3.61
Rot. Bonds2

About methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate

methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 115512080) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID115512080
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Namemethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3
InChIKeyVZASCZSZIHOWLM-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512088
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 115538322
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490
2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
CID 115512327
methyl 1-(2-aminophenyl)pyrrolidine-2-carboxylate
CID 53402483
methyl (2S)-1-(2,4-dinitrophenyl)pyrrolidine-2-carboxylate
CID 12826384
methyl 1-[3-(trifluoromethyl)benzenecarbothioyl]pyrrolidine-2-carboxylate
CID 87540108
methyl (2R)-1-[4-(trifluoromethyl)benzoyl]piperidine-2-carboxylate
CID 25465302
1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine-3-carbaldehyde
CID 113326042

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 115512080) is methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is VZASCZSZIHOWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c1-20-12(19)11-3-2-6-18(11)10-5-4-8(7-9(10)14)13(15,16)17/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 352.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115512080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).