2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone

C9H4Cl2F3IO — CID 171030134

IUPAC2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1c(I)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H4Cl2F3IO/c10-3-6(16)7-5(15)2-1-4(8(7)11)9(12,13)14/h1-2H,3H2
InChIKeyPTNRIFCWMGMDNB-UHFFFAOYSA-N
MW382.93 g/mol
LogP4.38
Rot. Bonds2

About 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone

2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171030134) has the molecular formula C9H4Cl2F3IO and a molecular weight of 382.93 g/mol. Its IUPAC name is 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171030134
Molecular FormulaC9H4Cl2F3IO
Molecular Weight382.93 g/mol
Exact Mass381.86
IUPAC Name2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CCl)c1c(I)ccc(C(F)(F)F)c1Cl
InChIInChI=1S/C9H4Cl2F3IO/c10-3-6(16)7-5(15)2-1-4(8(7)11)9(12,13)14/h1-2H,3H2
InChIKeyPTNRIFCWMGMDNB-UHFFFAOYSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.93
LogP ≤ 54.38
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 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone (CID 171030134) is 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone is O=C(CCl)c1c(I)ccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is PTNRIFCWMGMDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2F3IO/c10-3-6(16)7-5(15)2-1-4(8(7)11)9(12,13)14/h1-2H,3H2.
What are the key properties of 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone?
2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 382.93 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-chloro-6-iodo-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171030134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).