(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

C14H18BrIN2O — CID 103994516

IUPAC(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(I)ccc2Br)CC1
InChIInChI=1S/C14H18BrIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)12-9-11(16)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCWBBNRFVRFWEBK-UHFFFAOYSA-N
MW437.12 g/mol
LogP3.22
Rot. Bonds2

About (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone

(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 103994516) has the molecular formula C14H18BrIN2O and a molecular weight of 437.12 g/mol. Its IUPAC name is (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID103994516
Molecular FormulaC14H18BrIN2O
Molecular Weight437.12 g/mol
Exact Mass435.96
IUPAC Name(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(I)ccc2Br)CC1
InChIInChI=1S/C14H18BrIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)12-9-11(16)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyCWBBNRFVRFWEBK-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.12
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-iodophenyl)-piperidin-1-ylmethanone
CID 103988956
(2-bromo-5-iodophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 113364278
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]propanoic acid
CID 114367989
(2,5-dibromothiophen-3-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 113237342
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
(5-bromonaphthalen-1-yl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 171661821
(4-chloro-2-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039260
(4-bromo-3-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 80980338
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 167312108
(2-bromo-5-sulfanylphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107028580
(2-iodo-3-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039262

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone (CID 103994516) is (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cc(I)ccc2Br)CC1.
What is the InChIKey of (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is CWBBNRFVRFWEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrIN2O/c1-10(2)17-5-7-18(8-6-17)14(19)12-9-11(16)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone?
(2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 437.12 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 103994516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).