[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

C14H14BrF4NO — CID 80662604

IUPAC[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCCCC1CBr
InChIInChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)11-7-9(14(17,18)19)4-5-12(11)16/h4-5,7,10H,1-3,6,8H2
InChIKeyDUKCRKUKYYDGOS-UHFFFAOYSA-N
MW368.17 g/mol
LogP4.23
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone

[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (PubChem CID 80662604) has the molecular formula C14H14BrF4NO and a molecular weight of 368.17 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
PubChem CID80662604
Molecular FormulaC14H14BrF4NO
Molecular Weight368.17 g/mol
Exact Mass367.02
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)ccc1F)N1CCCCC1CBr
InChIInChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)11-7-9(14(17,18)19)4-5-12(11)16/h4-5,7,10H,1-3,6,8H2
InChIKeyDUKCRKUKYYDGOS-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 54.23
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)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
[2-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119437495
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
1-[1-(5-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549531
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597323
3-[1-(5-chloro-2-fluorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217106
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128
(3-bromopiperidin-1-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80660661

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone (CID 80662604) is [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)ccc1F)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is DUKCRKUKYYDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrF4NO/c15-8-10-3-1-2-6-20(10)13(21)11-7-9(14(17,18)19)4-5-12(11)16/h4-5,7,10H,1-3,6,8H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone?
[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 368.17 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 80662604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).