(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone

C17H12F5IN2O — CID 17116509

IUPAC(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H12F5IN2O/c18-11-12(19)14(21)16(15(22)13(11)20)24-5-7-25(8-6-24)17(26)9-3-1-2-4-10(9)23/h1-4H,5-8H2
InChIKeyIGVZYSITJSNTHC-UHFFFAOYSA-N
MW482.19 g/mol
LogP3.95
Rot. Bonds2

About (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone

(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone (PubChem CID 17116509) has the molecular formula C17H12F5IN2O and a molecular weight of 482.19 g/mol. Its IUPAC name is (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
PubChem CID17116509
Molecular FormulaC17H12F5IN2O
Molecular Weight482.19 g/mol
Exact Mass481.99
IUPAC Name(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccccc1I)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C17H12F5IN2O/c18-11-12(19)14(21)16(15(22)13(11)20)24-5-7-25(8-6-24)17(26)9-3-1-2-4-10(9)23/h1-4H,5-8H2
InChIKeyIGVZYSITJSNTHC-UHFFFAOYSA-N
XLogP3.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.19
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-iodo-N-[4-(2,3,4,5,6-pentafluorophenyl)piperazine-1-carbothioyl]benzamide
CID 17314165
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543646
[4-(2,6-difluorophenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113081228
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
(2-fluoro-3-iodophenyl)-pyrrolidin-1-ylmethanone
CID 164895955
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-iodophenyl)methanone
CID 61400654
1-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 17110283
2-[4-(2-iodobenzoyl)piperazin-1-yl]acetic acid
CID 43521566
(2S)-2-amino-1-[4-(2-iodobenzoyl)piperazin-1-yl]propan-1-one
CID 119299649

Frequently Asked Questions

What is the IUPAC name of (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone (CID 17116509) is (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone is O=C(c1ccccc1I)N1CCN(c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone?
The InChIKey is IGVZYSITJSNTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5IN2O/c18-11-12(19)14(21)16(15(22)13(11)20)24-5-7-25(8-6-24)17(26)9-3-1-2-4-10(9)23/h1-4H,5-8H2.
What are the key properties of (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone?
(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone has a molecular weight of 482.19 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17116509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).