[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

C15H18BrF2NO — CID 106839331

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Br)CC2)c(F)cc1F
InChIInChI=1S/C15H18BrF2NO/c1-9-7-12(14(18)8-13(9)17)15(20)19-5-3-11(4-6-19)10(2)16/h7-8,10-11H,3-6H2,1-2H3
InChIKeyBXLFTVBFBZKUPA-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.91
Rot. Bonds2

About [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone

[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (PubChem CID 106839331) has the molecular formula C15H18BrF2NO and a molecular weight of 346.22 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
PubChem CID106839331
Molecular FormulaC15H18BrF2NO
Molecular Weight346.22 g/mol
Exact Mass345.05
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CCC(C(C)Br)CC2)c(F)cc1F
InChIInChI=1S/C15H18BrF2NO/c1-9-7-12(14(18)8-13(9)17)15(20)19-5-3-11(4-6-19)10(2)16/h7-8,10-11H,3-6H2,1-2H3
InChIKeyBXLFTVBFBZKUPA-UHFFFAOYSA-N
XLogP3.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.91
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

[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
1-(2,4-difluoro-5-methylbenzoyl)piperidin-4-one
CID 112548248
[3-(1-aminoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone;hydrochloride
CID 119593124
[4-(1-bromoethyl)piperidin-1-yl]-(2-hydroxy-4-methylphenyl)methanone
CID 106839238
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
[4-(1-bromoethyl)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 106839172
[4-(1-bromoethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966411
(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 100636365
[4-(1-bromoethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 106839277
[4-(1-bromoethyl)piperidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 106839138

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone (CID 106839331) is [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is Cc1cc(C(=O)N2CCC(C(C)Br)CC2)c(F)cc1F.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
The InChIKey is BXLFTVBFBZKUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO/c1-9-7-12(14(18)8-13(9)17)15(20)19-5-3-11(4-6-19)10(2)16/h7-8,10-11H,3-6H2,1-2H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone?
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone has a molecular weight of 346.22 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone is sourced from PubChem (CID 106839331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).