[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone

C14H17BrFNO — CID 113396040

IUPAC[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17BrFNO/c1-10-6-12(8-13(16)7-10)14(18)17-4-2-11(9-15)3-5-17/h6-8,11H,2-5,9H2,1H3
InChIKeyQULCQJCZPUMMKJ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.38
Rot. Bonds2

About [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone

[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone (PubChem CID 113396040) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
PubChem CID113396040
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
SMILESCc1cc(F)cc(C(=O)N2CCC(CBr)CC2)c1
InChIInChI=1S/C14H17BrFNO/c1-10-6-12(8-13(16)7-10)14(18)17-4-2-11(9-15)3-5-17/h6-8,11H,2-5,9H2,1H3
InChIKeyQULCQJCZPUMMKJ-UHFFFAOYSA-N
XLogP3.38
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.38
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

(3-fluoro-5-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559740
1-(3-fluoro-5-methylbenzoyl)piperidine-4-carboxamide
CID 119138735
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
(4-bromo-3-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 114683510
(3-fluoro-5-methylphenyl)-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103901004
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 102961602
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 80678015
[3-(aminomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone;hydrochloride
CID 119464798
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 128716146
[4-(bromomethyl)piperidin-1-yl]-(4-bromophenyl)methanone
CID 80678679
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
[4-(bromomethyl)piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 80677526

Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The IUPAC name of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone (CID 113396040) is [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone.
What is the SMILES notation for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The canonical SMILES for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone is Cc1cc(F)cc(C(=O)N2CCC(CBr)CC2)c1.
What is the InChIKey of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
The InChIKey is QULCQJCZPUMMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-10-6-12(8-13(16)7-10)14(18)17-4-2-11(9-15)3-5-17/h6-8,11H,2-5,9H2,1H3.
What are the key properties of [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone?
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone has a molecular weight of 314.20 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone is sourced from PubChem (CID 113396040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).