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

C14H17BrFNO2 — CID 80678015

IUPAC[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CBr)CC2)cc1F
InChIInChI=1S/C14H17BrFNO2/c1-19-13-3-2-11(8-12(13)16)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeySXJCACCNRYJKDB-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.08
Rot. Bonds3

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

[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 80678015) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID80678015
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(CBr)CC2)cc1F
InChIInChI=1S/C14H17BrFNO2/c1-19-13-3-2-11(8-12(13)16)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3
InChIKeySXJCACCNRYJKDB-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-bromoethoxy)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 82688043
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-(cyclopropylmethoxy)pyrrolidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 121197580
1-(3-fluoro-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55150992
[4-(bromomethyl)piperidin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80677434
(3-fluoro-4-methoxyphenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114501438
[4-(bromomethyl)piperidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80678390
cyclohexyl-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801032
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
(3-fluoro-4-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999600

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 80678015) is [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(CBr)CC2)cc1F.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is SXJCACCNRYJKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-19-13-3-2-11(8-12(13)16)14(18)17-6-4-10(9-15)5-7-17/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 330.20 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 80678015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).