[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone

C13H14BrClFNO — CID 80658555

IUPAC[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC1CBr
InChIInChI=1S/C13H14BrClFNO/c14-8-10-3-1-2-6-17(10)13(18)11-5-4-9(16)7-12(11)15/h4-5,7,10H,1-3,6,8H2
InChIKeyBMIZIDZOWPVLTG-UHFFFAOYSA-N
MW334.62 g/mol
LogP3.87
Rot. Bonds2

About [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone

[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone (PubChem CID 80658555) has the molecular formula C13H14BrClFNO and a molecular weight of 334.62 g/mol. Its IUPAC name is [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
PubChem CID80658555
Molecular FormulaC13H14BrClFNO
Molecular Weight334.62 g/mol
Exact Mass332.99
IUPAC Name[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCCCC1CBr
InChIInChI=1S/C13H14BrClFNO/c14-8-10-3-1-2-6-17(10)13(18)11-5-4-9(16)7-12(11)15/h4-5,7,10H,1-3,6,8H2
InChIKeyBMIZIDZOWPVLTG-UHFFFAOYSA-N
XLogP3.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.62
LogP ≤ 53.87
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-[1-(2-chloro-4-fluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371047
[2-(bromomethyl)pyrrolidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 80677688
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(bromomethyl)azepan-1-yl]-(4-fluorophenyl)methanone
CID 116639648
[2-(bromomethyl)piperidin-1-yl]-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 81105096
[2-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 55186080
[2-(benzenesulfonylmethyl)pyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methanone
CID 90585615
(2-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63256766
3-[1-(4-bromo-2-chlorobenzoyl)piperidin-2-yl]propanoic acid
CID 62217115
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
(2,4-dichlorophenyl)-(2-ethylpiperidin-1-yl)methanone
CID 5060806
[2-(bromomethyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 74554951

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The IUPAC name of [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone (CID 80658555) is [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)cc1Cl)N1CCCCC1CBr.
What is the InChIKey of [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
The InChIKey is BMIZIDZOWPVLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO/c14-8-10-3-1-2-6-17(10)13(18)11-5-4-9(16)7-12(11)15/h4-5,7,10H,1-3,6,8H2.
What are the key properties of [2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone?
[2-(bromomethyl)piperidin-1-yl]-(2-chloro-4-fluorophenyl)methanone has a molecular weight of 334.62 g/mol, XLogP of 3.87, 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-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 80658555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).