[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

C15H18BrF2NO2 — CID 106839146

IUPAC[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCC(Br)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C15H18BrF2NO2/c1-10(16)11-5-7-19(8-6-11)14(20)12-3-2-4-13(9-12)21-15(17)18/h2-4,9-11,15H,5-8H2,1H3
InChIKeyRNCVXURITJEXLR-UHFFFAOYSA-N
MW362.21 g/mol
LogP3.92
Rot. Bonds4

About [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone

[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (PubChem CID 106839146) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
PubChem CID106839146
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Name[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
SMILESCC(Br)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1
InChIInChI=1S/C15H18BrF2NO2/c1-10(16)11-5-7-19(8-6-11)14(20)12-3-2-4-13(9-12)21-15(17)18/h2-4,9-11,15H,5-8H2,1H3
InChIKeyRNCVXURITJEXLR-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 53.92
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

ethyl 1-[3-(difluoromethoxy)benzoyl]piperidine-4-carboxylate
CID 51072598
(4-methylpiperidin-1-yl)-(3-propan-2-yloxyphenyl)methanone
CID 8779088
[3-(difluoromethoxy)phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone
CID 2312190
[3-(difluoromethoxy)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 78783741
[4-[3-(difluoromethoxy)benzoyl]-3-methylpiperazin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 112811910
[4-(cyclopropylmethylamino)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone;hydrochloride
CID 119622263
[4-(1-chloroethyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 106838977
[2-(aminomethyl)pyrrolidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 55241766
[4-(ethylamino)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 62919962
[4-(chloromethyl)piperidin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 63397763
N-[1-[4-[3-(difluoromethoxy)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 42944621
[2-(bromomethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone
CID 80658459

Frequently Asked Questions

What is the IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone (CID 106839146) is [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is CC(Br)C1CCN(C(=O)c2cccc(OC(F)F)c2)CC1.
What is the InChIKey of [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
The InChIKey is RNCVXURITJEXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-10(16)11-5-7-19(8-6-11)14(20)12-3-2-4-13(9-12)21-15(17)18/h2-4,9-11,15H,5-8H2,1H3.
What are the key properties of [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone?
[4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone has a molecular weight of 362.21 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-bromoethyl)piperidin-1-yl]-[3-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 106839146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).