(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H18BrClN2O — CID 103994515

IUPAC(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H18BrClN2O/c1-10(2)17-6-8-18(9-7-17)14(19)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3
InChIKeyMBQOBJRFRIONPH-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.27
Rot. Bonds2

About (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 103994515) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID103994515
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1
InChIInChI=1S/C14H18BrClN2O/c1-10(2)17-6-8-18(9-7-17)14(19)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3
InChIKeyMBQOBJRFRIONPH-UHFFFAOYSA-N
XLogP3.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromonaphthalen-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171661821
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039262
(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
CID 103575762
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994516
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 103994515) is (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cccc(Br)c2Cl)CC1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is MBQOBJRFRIONPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-10(2)17-6-8-18(9-7-17)14(19)11-4-3-5-12(15)13(11)16/h3-5,10H,6-9H2,1-2H3.
What are the key properties of (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 345.67 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 103994515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).