[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

C13H13BrF3NO — CID 80659371

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCCC1CBr
InChIInChI=1S/C13H13BrF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2
InChIKeyKVLBLQJIAMYRDS-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.49
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 80659371) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID80659371
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCCC1CBr
InChIInChI=1S/C13H13BrF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2
InChIKeyKVLBLQJIAMYRDS-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
[2-(bromomethyl)piperidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 80662604
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 80658555
(3-bromo-4-fluorophenyl)-[2-(bromomethyl)piperidin-1-yl]methanone
CID 114020454
[2-(bromomethyl)azepan-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 116639333
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110728179
(2-ethylpiperidin-1-yl)-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methanone
CID 113005782
[2-(bromomethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 116639448
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
(2-bromo-6-fluorophenyl)-[2-(bromomethyl)azepan-1-yl]methanone
CID 114561150

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 80659371) is [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is KVLBLQJIAMYRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 336.15 g/mol, XLogP of 3.49, 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]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 80659371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).