1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one

C11H10ClF3O2 — CID 166640657

IUPAC1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1c(CCl)cccc1OC(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-7(16)5-9-8(6-12)3-2-4-10(9)17-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyKFQREQLIIHNTAE-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.46
Rot. Bonds4

About 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one

1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 166640657) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID166640657
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)Cc1c(CCl)cccc1OC(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-7(16)5-9-8(6-12)3-2-4-10(9)17-11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyKFQREQLIIHNTAE-UHFFFAOYSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-6-(chloromethyl)phenyl]propan-2-one
CID 118821090
1-[2-bromo-6-(trifluoromethoxy)phenyl]-3-chloropropan-2-one
CID 134615507
1-bromo-3-[2-hydroxy-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134617061
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375
1-bromo-2-(chloromethyl)-3-(trifluoromethoxy)benzene
CID 75537263
1-(chloromethoxymethyl)-2-(trifluoromethoxy)benzene
CID 166609590
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
ethyl 2-[2-chloro-6-(trifluoromethoxy)phenyl]acetate
CID 134632056
1-(2-chloroethyl)-2-(trifluoromethoxy)benzene
CID 53433961
1,5-bis[2-(trifluoromethoxy)phenyl]pentan-3-one
CID 174483817
2-(chloromethyl)-4-ethyl-1-(trifluoromethoxy)benzene
CID 170998699
1-[2-(1,1-difluoroprop-2-enoxy)phenyl]propan-2-one
CID 123182764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one (CID 166640657) is 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)Cc1c(CCl)cccc1OC(F)(F)F.
What is the InChIKey of 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is KFQREQLIIHNTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-7(16)5-9-8(6-12)3-2-4-10(9)17-11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one?
1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 266.65 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 166640657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).