(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C13H12BrF4NO — CID 80660661

IUPAC(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCCC(Br)C1
InChIInChI=1S/C13H12BrF4NO/c14-9-2-1-5-19(7-9)12(20)10-6-8(13(16,17)18)3-4-11(10)15/h3-4,6,9H,1-2,5,7H2
InChIKeyJJEGLMUXCKRGBT-UHFFFAOYSA-N
MW354.14 g/mol
LogP3.84
Rot. Bonds1

About (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 80660661) has the molecular formula C13H12BrF4NO and a molecular weight of 354.14 g/mol. Its IUPAC name is (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID80660661
Molecular FormulaC13H12BrF4NO
Molecular Weight354.14 g/mol
Exact Mass353.00
IUPAC Name(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCCC(Br)C1
InChIInChI=1S/C13H12BrF4NO/c14-9-2-1-5-19(7-9)12(20)10-6-8(13(16,17)18)3-4-11(10)15/h3-4,6,9H,1-2,5,7H2
InChIKeyJJEGLMUXCKRGBT-UHFFFAOYSA-N
XLogP3.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.14
LogP ≤ 53.84
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

[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 100639344
[3-(1-aminoethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115969458
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
3,6-dihydro-2H-pyridin-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 115970002
N-[1-(5-bromo-2-fluorobenzoyl)piperidin-3-yl]-4-(trifluoromethyl)benzamide
CID 166358062
1,4-diazepan-1-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119418441
(3-bromopiperidin-1-yl)-(4-chloro-2-nitrophenyl)methanone
CID 80661359
[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80662604
(5-chloro-2-fluorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 55187226
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(5-chloro-2-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 60674863

Frequently Asked Questions

What is the IUPAC name of (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 80660661) is (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)N1CCCC(Br)C1.
What is the InChIKey of (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is JJEGLMUXCKRGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF4NO/c14-9-2-1-5-19(7-9)12(20)10-6-8(13(16,17)18)3-4-11(10)15/h3-4,6,9H,1-2,5,7H2.
What are the key properties of (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 354.14 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 80660661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).