(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

C13H15BrClNO — CID 55187606

IUPAC(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC(CCl)C1
InChIInChI=1S/C13H15BrClNO/c14-12-5-1-4-11(7-12)13(17)16-6-2-3-10(8-15)9-16/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyVLKRTPVVFHFXGU-UHFFFAOYSA-N
MW316.63 g/mol
LogP3.54
Rot. Bonds2

About (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone

(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (PubChem CID 55187606) has the molecular formula C13H15BrClNO and a molecular weight of 316.63 g/mol. Its IUPAC name is (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
PubChem CID55187606
Molecular FormulaC13H15BrClNO
Molecular Weight316.63 g/mol
Exact Mass315.00
IUPAC Name(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCCC(CCl)C1
InChIInChI=1S/C13H15BrClNO/c14-12-5-1-4-11(7-12)13(17)16-6-2-3-10(8-15)9-16/h1,4-5,7,10H,2-3,6,8-9H2
InChIKeyVLKRTPVVFHFXGU-UHFFFAOYSA-N
XLogP3.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.63
LogP ≤ 53.54
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-bromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 62372501
(3-aminopiperidin-1-yl)-(3-bromophenyl)methanone;hydrochloride
CID 119377080
[3-(bromomethyl)pyrrolidin-1-yl]-(3-bromophenyl)methanone
CID 80667449
[3-(chloromethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 63392979
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3-bromophenyl)methanone
CID 49224623
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
[3-(bromomethyl)azetidin-1-yl]-(3-bromophenyl)methanone
CID 130531463
(5-bromo-2-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 65309746
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
(4-bromophenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63396170
(3-bromophenyl)-(3-bromopyrrolidin-1-yl)methanone
CID 80677696
(2-bromo-3-methylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 107983905

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone (CID 55187606) is (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCCC(CCl)C1.
What is the InChIKey of (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
The InChIKey is VLKRTPVVFHFXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO/c14-12-5-1-4-11(7-12)13(17)16-6-2-3-10(8-15)9-16/h1,4-5,7,10H,2-3,6,8-9H2.
What are the key properties of (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone?
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone has a molecular weight of 316.63 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 55187606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).