2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone

C14H14F3IN2O2 — CID 108543646

IUPAC2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccccc1I)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14F3IN2O2/c15-14(16,17)13(22)20-7-3-6-19(8-9-20)12(21)10-4-1-2-5-11(10)18/h1-2,4-5H,3,6-9H2
InChIKeyGVKWAWHHSWUAAM-UHFFFAOYSA-N
MW426.18 g/mol
LogP2.53
Rot. Bonds1

About 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone

2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 108543646) has the molecular formula C14H14F3IN2O2 and a molecular weight of 426.18 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID108543646
Molecular FormulaC14H14F3IN2O2
Molecular Weight426.18 g/mol
Exact Mass426.01
IUPAC Name2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(c1ccccc1I)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C14H14F3IN2O2/c15-14(16,17)13(22)20-7-3-6-19(8-9-20)12(21)10-4-1-2-5-11(10)18/h1-2,4-5H,3,6-9H2
InChIKeyGVKWAWHHSWUAAM-UHFFFAOYSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.18
LogP ≤ 52.53
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-iodophenyl)-piperidin-1-ylmethanone
CID 962070
(2-iodophenyl)-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]methanone
CID 17116509
2,2,2-trifluoro-N-[1-(2-iodobenzoyl)piperidin-4-yl]acetamide
CID 108548674
(2-iodophenyl)-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methanone
CID 38604389
(4-cyclopentylpiperazin-1-yl)-(2-iodophenyl)methanone
CID 60735523
2-[4-(2-iodobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543126
4-(2-iodobenzoyl)piperazine-1-sulfonamide
CID 61068450
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
cyclopropyl-[4-(2-iodobenzoyl)piperazin-1-yl]methanone
CID 46564727
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-iodophenyl)methanone
CID 61400654
(2-fluoro-3-iodophenyl)-pyrrolidin-1-ylmethanone
CID 164895955

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone (CID 108543646) is 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone is O=C(c1ccccc1I)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is GVKWAWHHSWUAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3IN2O2/c15-14(16,17)13(22)20-7-3-6-19(8-9-20)12(21)10-4-1-2-5-11(10)18/h1-2,4-5H,3,6-9H2.
What are the key properties of 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone?
2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 426.18 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-(2-iodobenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 108543646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).