[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C15H15F6IN2O2 — CID 172647602

IUPAC[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H15F6IN2O2/c16-14(17,18)8-23-3-5-24(6-4-23)13(25)10-1-2-12(11(22)7-10)26-9-15(19,20)21/h1-2,7H,3-6,8-9H2
InChIKeyOQKWNSBCHAJRIS-UHFFFAOYSA-N
MW496.19 g/mol
LogP3.55
Rot. Bonds4

About [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 172647602) has the molecular formula C15H15F6IN2O2 and a molecular weight of 496.19 g/mol. Its IUPAC name is [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID172647602
Molecular FormulaC15H15F6IN2O2
Molecular Weight496.19 g/mol
Exact Mass496.01
IUPAC Name[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H15F6IN2O2/c16-14(17,18)8-23-3-5-24(6-4-23)13(25)10-1-2-12(11(22)7-10)26-9-15(19,20)21/h1-2,7H,3-6,8-9H2
InChIKeyOQKWNSBCHAJRIS-UHFFFAOYSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.19
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 172647598
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
(4-prop-2-ynoxyphenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 122142328
(6-fluoro-3-pyridinyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 63979493
(4-chloro-2-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 99467417
[6-(2-aminoethyl)naphthalen-2-yl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 148615143
(2-hydroxy-5-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 103606815
(2-bromo-3-iodophenyl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
CID 171921460
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55644273
[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 55609464

Frequently Asked Questions

What is the IUPAC name of [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 172647602) is [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is O=C(c1ccc(OCC(F)(F)F)c(I)c1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is OQKWNSBCHAJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F6IN2O2/c16-14(17,18)8-23-3-5-24(6-4-23)13(25)10-1-2-12(11(22)7-10)26-9-15(19,20)21/h1-2,7H,3-6,8-9H2.
What are the key properties of [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
[3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 496.19 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-4-(2,2,2-trifluoroethoxy)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 172647602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).