(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C13H13BrF3IN2O — CID 171921460

IUPAC(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(I)c1Br)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3IN2O/c14-11-9(2-1-3-10(11)18)12(21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2
InChIKeyNXUFTSCSQLMKGS-UHFFFAOYSA-N
MW477.06 g/mol
LogP3.37
Rot. Bonds2

About (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 171921460) has the molecular formula C13H13BrF3IN2O and a molecular weight of 477.06 g/mol. Its IUPAC name is (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID171921460
Molecular FormulaC13H13BrF3IN2O
Molecular Weight477.06 g/mol
Exact Mass475.92
IUPAC Name(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(I)c1Br)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H13BrF3IN2O/c14-11-9(2-1-3-10(11)18)12(21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2
InChIKeyNXUFTSCSQLMKGS-UHFFFAOYSA-N
XLogP3.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.06
LogP ≤ 53.37
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

(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 99467417
(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 103606815
(2-chlorofuran-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 106685702
(2-bromo-6-methoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171934610
[2-[(R)-ethylsulfinyl]phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 125143406
(2-hydroxy-5-methylphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 60706667
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
aziridin-1-yl-(2-bromo-3-methylphenyl)methanone
CID 131089589
aziridin-1-yl-(3-iodo-2-methylphenyl)methanone
CID 130616512
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 172647602
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-iodophenyl)methanone
CID 19323523
4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 17435748

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 171921460) is (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1cccc(I)c1Br)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is NXUFTSCSQLMKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3IN2O/c14-11-9(2-1-3-10(11)18)12(21)20-6-4-19(5-7-20)8-13(15,16)17/h1-3H,4-8H2.
What are the key properties of (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 477.06 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 171921460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).