1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone

C10H5F6IO — CID 22138000

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
SMILESO=C(CI)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6IO/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16/h1-3H,4H2
InChIKeyPTMQDVBLGHZQJB-UHFFFAOYSA-N
MW382.04 g/mol
LogP4.34
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone

1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone (PubChem CID 22138000) has the molecular formula C10H5F6IO and a molecular weight of 382.04 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
PubChem CID22138000
Molecular FormulaC10H5F6IO
Molecular Weight382.04 g/mol
Exact Mass381.93
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
SMILESO=C(CI)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H5F6IO/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16/h1-3H,4H2
InChIKeyPTMQDVBLGHZQJB-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.04
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone (CID 22138000) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone is O=C(CI)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone?
The InChIKey is PTMQDVBLGHZQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F6IO/c11-9(12,13)6-1-5(8(18)4-17)2-7(3-6)10(14,15)16/h1-3H,4H2.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone?
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone has a molecular weight of 382.04 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone is sourced from PubChem (CID 22138000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).