[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C15H19BrFNO3 — CID 82688043

IUPAC[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1F
InChIInChI=1S/C15H19BrFNO3/c1-20-14-3-2-11(10-13(14)17)15(19)18-7-4-12(5-8-18)21-9-6-16/h2-3,10,12H,4-9H2,1H3
InChIKeyRRNLYGMWSZIEQJ-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.85
Rot. Bonds5

About [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 82688043) has the molecular formula C15H19BrFNO3 and a molecular weight of 360.22 g/mol. Its IUPAC name is [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID82688043
Molecular FormulaC15H19BrFNO3
Molecular Weight360.22 g/mol
Exact Mass359.05
IUPAC Name[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1F
InChIInChI=1S/C15H19BrFNO3/c1-20-14-3-2-11(10-13(14)17)15(19)18-7-4-12(5-8-18)21-9-6-16/h2-3,10,12H,4-9H2,1H3
InChIKeyRRNLYGMWSZIEQJ-UHFFFAOYSA-N
XLogP2.85
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 82701843
[4-(2-bromoethoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 82701331
azocan-1-yl-(3-fluoro-4-methoxyphenyl)methanone
CID 86906608
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
[4-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63597078
(3-fluoro-4-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999600
[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 138988329
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 82688043) is [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(OCCBr)CC2)cc1F.
What is the InChIKey of [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is RRNLYGMWSZIEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO3/c1-20-14-3-2-11(10-13(14)17)15(19)18-7-4-12(5-8-18)21-9-6-16/h2-3,10,12H,4-9H2,1H3.
What are the key properties of [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 360.22 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 82688043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).