[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone

C14H14Br2F3NO — CID 107333631

IUPAC[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1CBr
InChIInChI=1S/C14H14Br2F3NO/c1-8-4-5-20(12(8)7-15)13(21)10-3-2-9(16)6-11(10)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyKFGFZIZXAACAAT-UHFFFAOYSA-N
MW429.07 g/mol
LogP4.71
Rot. Bonds2

About [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone (PubChem CID 107333631) has the molecular formula C14H14Br2F3NO and a molecular weight of 429.07 g/mol. Its IUPAC name is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
PubChem CID107333631
Molecular FormulaC14H14Br2F3NO
Molecular Weight429.07 g/mol
Exact Mass426.94
IUPAC Name[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
SMILESCC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1CBr
InChIInChI=1S/C14H14Br2F3NO/c1-8-4-5-20(12(8)7-15)13(21)10-3-2-9(16)6-11(10)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyKFGFZIZXAACAAT-UHFFFAOYSA-N
XLogP4.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.07
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-hydroxyphenyl)methanone
CID 107677764
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
(4-bromo-2-hydroxyphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102737810
[2-(aminomethyl)piperidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333113
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11964888
(2-amino-5-bromophenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102782840
(5-bromo-2-methylphenyl)-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102738277
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 102787648
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-(1-hydroxynaphthalen-2-yl)methanone
CID 102788284

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone (CID 107333631) is [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone is CC1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1CBr.
What is the InChIKey of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is KFGFZIZXAACAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2F3NO/c1-8-4-5-20(12(8)7-15)13(21)10-3-2-9(16)6-11(10)14(17,18)19/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 429.07 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-methylpyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107333631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).