6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

C16H16BrF3N2O — CID 22279088

IUPAC6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCCCC3CBr)ccc2[nH]1
InChIInChI=1S/C16H16BrF3N2O/c17-9-11-3-1-2-6-22(11)10-4-5-14-12(7-10)13(16(18,19)20)8-15(23)21-14/h4-5,7-8,11H,1-3,6,9H2,(H,21,23)
InChIKeyFGFUUOSLLCLVJP-UHFFFAOYSA-N
MW389.22 g/mol
LogP4.30
Rot. Bonds2

About 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one

6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 22279088) has the molecular formula C16H16BrF3N2O and a molecular weight of 389.22 g/mol. Its IUPAC name is 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
PubChem CID22279088
Molecular FormulaC16H16BrF3N2O
Molecular Weight389.22 g/mol
Exact Mass388.04
IUPAC Name6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one
SMILESO=c1cc(C(F)(F)F)c2cc(N3CCCCC3CBr)ccc2[nH]1
InChIInChI=1S/C16H16BrF3N2O/c17-9-11-3-1-2-6-22(11)10-4-5-14-12(7-10)13(16(18,19)20)8-15(23)21-14/h4-5,7-8,11H,1-3,6,9H2,(H,21,23)
InChIKeyFGFUUOSLLCLVJP-UHFFFAOYSA-N
XLogP4.30
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.22
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one (CID 22279088) is 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is O=c1cc(C(F)(F)F)c2cc(N3CCCCC3CBr)ccc2[nH]1.
What is the InChIKey of 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is FGFUUOSLLCLVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N2O/c17-9-11-3-1-2-6-22(11)10-4-5-14-12(7-10)13(16(18,19)20)8-15(23)21-14/h4-5,7-8,11H,1-3,6,9H2,(H,21,23).
What are the key properties of 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one?
6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 389.22 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(bromomethyl)piperidin-1-yl]-4-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 22279088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).