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

C14H15BrF3NO2 — CID 115512088

IUPACethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H15BrF3NO2/c1-2-21-13(20)12-4-3-7-19(12)11-6-5-9(8-10(11)15)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3
InChIKeyOHJYAAIUBRYJDX-UHFFFAOYSA-N
MW366.18 g/mol
LogP4.00
Rot. Bonds3

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

ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (PubChem CID 115512088) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
PubChem CID115512088
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Nameethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H15BrF3NO2/c1-2-21-13(20)12-4-3-7-19(12)11-6-5-9(8-10(11)15)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3
InChIKeyOHJYAAIUBRYJDX-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 115512080
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
methyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azetidine-2-carboxylate
CID 114044954
ethyl 1-(4-bromo-2-carbamothioylphenyl)piperidine-2-carboxylate
CID 114891388
ethyl 1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate;1-[3-formyl-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 161418464
methyl 1-[4-bromo-2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 65483438
ethyl 1-(2-carbamothioyl-5-methoxyphenyl)pyrrolidine-2-carboxylate
CID 81298172
2-(3-bromopropyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine
CID 115512327
ethyl 1-(2-carbamothioylphenyl)pyrrolidine-2-carboxylate
CID 55006616
ethyl 1-(2-ethylsulfonylphenyl)pyrrolidine-2-carboxylate
CID 62006305
(2R)-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 7200490

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate (CID 115512088) is ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
The InChIKey is OHJYAAIUBRYJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-2-21-13(20)12-4-3-7-19(12)11-6-5-9(8-10(11)15)14(16,17)18/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate has a molecular weight of 366.18 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-bromo-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115512088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).