[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone

C15H17BrF3NO — CID 107332950

IUPAC[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H17BrF3NO/c1-9(2)10-5-6-20(8-10)14(21)12-4-3-11(16)7-13(12)15(17,18)19/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZWDZABZNVIJKCJ-UHFFFAOYSA-N
MW364.21 g/mol
LogP4.59
Rot. Bonds2

About [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone

[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone (PubChem CID 107332950) has the molecular formula C15H17BrF3NO and a molecular weight of 364.21 g/mol. Its IUPAC name is [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
PubChem CID107332950
Molecular FormulaC15H17BrF3NO
Molecular Weight364.21 g/mol
Exact Mass363.04
IUPAC Name[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
SMILESCC(C)C1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C15H17BrF3NO/c1-9(2)10-5-6-20(8-10)14(21)12-4-3-11(16)7-13(12)15(17,18)19/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyZWDZABZNVIJKCJ-UHFFFAOYSA-N
XLogP4.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.21
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 103925202
(4-bromo-2-sulfanylphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107034178
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 103925258
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
(4-bromo-2-chlorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627491
(5-bromo-2-hydroxyphenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023690
[4-bromo-2-(trifluoromethyl)phenyl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103925332

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone (CID 107332950) is [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone is CC(C)C1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone?
The InChIKey is ZWDZABZNVIJKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3NO/c1-9(2)10-5-6-20(8-10)14(21)12-4-3-11(16)7-13(12)15(17,18)19/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone?
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone has a molecular weight of 364.21 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 107332950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).