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

C14H18BrClN2O — CID 80980338

IUPAC(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C14H18BrClN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCFPNEVXRQYTXEM-UHFFFAOYSA-N
MW345.67 g/mol
LogP3.27
Rot. Bonds2

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

(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 80980338) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID80980338
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1
InChIInChI=1S/C14H18BrClN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCFPNEVXRQYTXEM-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

azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
1-(4-bromo-3-chlorobenzoyl)piperidin-4-one
CID 81295410
(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(4-bromo-3-chlorophenyl)-(3-methylazetidin-1-yl)methanone
CID 172646480
6-azaspiro[2.5]octan-6-yl-(4-bromo-3-chlorophenyl)methanone
CID 167530662
(4-bromo-3-chlorophenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81308220
8-azaspiro[4.5]decan-8-yl-(4-bromo-3-chlorophenyl)methanone
CID 81307681
(4-bromo-3-chlorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 81049506
(4-chlorophenyl)-(4-propan-2-yl-1,4-diazepan-1-yl)methanone
CID 90085028
1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxamide
CID 80948574
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 80980338) is (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2ccc(Br)c(Cl)c2)CC1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is CFPNEVXRQYTXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c1-10(2)17-5-7-18(8-6-17)14(19)11-3-4-12(15)13(16)9-11/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(4-bromo-3-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 (4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 80980338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).