3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole

C16H18BrF3N2O — CID 166177663

IUPAC3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](C2CC(Br)=NO2)C1
InChIInChI=1S/C16H18BrF3N2O/c1-10(11-2-4-13(5-3-11)16(18,19)20)22-7-6-12(9-22)14-8-15(17)21-23-14/h2-5,10,12,14H,6-9H2,1H3/t10-,12+,14?/m1/s1
InChIKeyCTBBFFROWIEUEU-RBOJZIDYSA-N
MW391.23 g/mol
LogP4.59
Rot. Bonds3

About 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole

3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole (PubChem CID 166177663) has the molecular formula C16H18BrF3N2O and a molecular weight of 391.23 g/mol. Its IUPAC name is 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
PubChem CID166177663
Molecular FormulaC16H18BrF3N2O
Molecular Weight391.23 g/mol
Exact Mass390.06
IUPAC Name3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
SMILESC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](C2CC(Br)=NO2)C1
InChIInChI=1S/C16H18BrF3N2O/c1-10(11-2-4-13(5-3-11)16(18,19)20)22-7-6-12(9-22)14-8-15(17)21-23-14/h2-5,10,12,14H,6-9H2,1H3/t10-,12+,14?/m1/s1
InChIKeyCTBBFFROWIEUEU-RBOJZIDYSA-N
XLogP4.59
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-bromo-5-[(3R)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole
CID 155344173
(5S)-3-bromo-5-[1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]-4,5-dihydro-1,2-oxazole
CID 155344236
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine
CID 86887618
N-[[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]methanesulfonamide
CID 126804629
1-[1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]imidazolidin-2-one
CID 95159594
N-[1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]prop-2-enamide
CID 155344343
tert-butyl (2S)-2-(difluoromethoxymethyl)-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156774478
1-[1-(4-tert-butylphenyl)ethyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119905772
1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-amine;hydrochloride
CID 119917520
2,5-dimethyl-1-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine
CID 64978991
2,2,2-trifluoro-1-[(3R)-1-[1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]ethanol
CID 174885722
(3S)-1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 125147860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole (CID 166177663) is 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole is C[C@H](c1ccc(C(F)(F)F)cc1)N1CC[C@H](C2CC(Br)=NO2)C1.
What is the InChIKey of 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
The InChIKey is CTBBFFROWIEUEU-RBOJZIDYSA-N. The full InChI is InChI=1S/C16H18BrF3N2O/c1-10(11-2-4-13(5-3-11)16(18,19)20)22-7-6-12(9-22)14-8-15(17)21-23-14/h2-5,10,12,14H,6-9H2,1H3/t10-,12+,14?/m1/s1.
What are the key properties of 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole?
3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole has a molecular weight of 391.23 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3S)-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-3-yl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 166177663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).