(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone

C13H14Br2ClNO — CID 107941466

IUPAC(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2Br)CCC1Cl
InChIInChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyREEBVCBKHDPVPL-UHFFFAOYSA-N
MW395.52 g/mol
LogP4.30
Rot. Bonds1

About (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone

(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone (PubChem CID 107941466) has the molecular formula C13H14Br2ClNO and a molecular weight of 395.52 g/mol. Its IUPAC name is (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone.

Molecular Properties

Compound Name(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
PubChem CID107941466
Molecular FormulaC13H14Br2ClNO
Molecular Weight395.52 g/mol
Exact Mass392.91
IUPAC Name(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone
SMILESCC1CN(C(=O)c2ccc(Br)cc2Br)CCC1Cl
InChIInChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyREEBVCBKHDPVPL-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.30
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

(2,4-dibromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 103883074
(2-chloro-4-methylphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 106864067
(2-bromo-5-methoxyphenyl)-(4-chloro-3-methylpiperidin-1-yl)methanone
CID 114682915
(4-bromo-2-chlorophenyl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114679899
(2-bromo-4-chlorophenyl)-(4-bromo-3-methylpiperidin-1-yl)methanone
CID 107994318
[3-(2-chloroethyl)pyrrolidin-1-yl]-(2,4-dibromophenyl)methanone
CID 114018695
(2,4-dibromophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 113345204
(4-chloro-3-methylpiperidin-1-yl)-(2,5-dimethylphenyl)methanone
CID 114683079
(2-bromo-4-fluorophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871773
(4-amino-3-methylpiperidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 103807096
(3-bromopiperidin-1-yl)-(2,4-dibromophenyl)methanone
CID 107941058
(4-chloro-3-methylpiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 114683136

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The IUPAC name of (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone (CID 107941466) is (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone.
What is the SMILES notation for (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The canonical SMILES for (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone is CC1CN(C(=O)c2ccc(Br)cc2Br)CCC1Cl.
What is the InChIKey of (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone?
The InChIKey is REEBVCBKHDPVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2ClNO/c1-8-7-17(5-4-12(8)16)13(18)10-3-2-9(14)6-11(10)15/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone?
(4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone has a molecular weight of 395.52 g/mol, XLogP of 4.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylpiperidin-1-yl)-(2,4-dibromophenyl)methanone is sourced from PubChem (CID 107941466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).