1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone

C12H9ClF6O3 — CID 12050208

IUPAC1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9ClF6O3/c13-4-9(20)8-3-7(21-5-11(14,15)16)1-2-10(8)22-6-12(17,18)19/h1-3H,4-6H2
InChIKeySDFSBBGUCPWSLK-UHFFFAOYSA-N
MW350.64 g/mol
LogP3.99
Rot. Bonds6

About 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone (PubChem CID 12050208) has the molecular formula C12H9ClF6O3 and a molecular weight of 350.64 g/mol. Its IUPAC name is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
PubChem CID12050208
Molecular FormulaC12H9ClF6O3
Molecular Weight350.64 g/mol
Exact Mass350.01
IUPAC Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H9ClF6O3/c13-4-9(20)8-3-7(21-5-11(14,15)16)1-2-10(8)22-6-12(17,18)19/h1-3H,4-6H2
InChIKeySDFSBBGUCPWSLK-UHFFFAOYSA-N
XLogP3.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
2,2,2-trifluoroethyl 2-(2,2-difluoropropoxy)-5-(2,2,2-trifluoroethoxy)benzoate
CID 143388362
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3657845
1-[5-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]ethanone
CID 166624623
2-prop-2-enoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035279
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
N'-(cyclopropanecarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
CID 1491489
N-[(2,6-dichlorophenyl)methoxy]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3816337
2,5-bis(2,2,2-tribromoethoxy)benzoic acid
CID 23054238

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone?
The IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone (CID 12050208) is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone is O=C(CCl)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone?
The InChIKey is SDFSBBGUCPWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF6O3/c13-4-9(20)8-3-7(21-5-11(14,15)16)1-2-10(8)22-6-12(17,18)19/h1-3H,4-6H2.
What are the key properties of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone?
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone has a molecular weight of 350.64 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone is sourced from PubChem (CID 12050208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).