1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one

C12H12ClF3O2 — CID 166640934

IUPAC1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCCOc1cc(C(F)(F)F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClF3O2/c1-3-18-10-6-8(12(14,15)16)4-5-9(10)11(13)7(2)17/h4-6,11H,3H2,1-2H3
InChIKeyDUUVVPNSXIVKKP-UHFFFAOYSA-N
MW280.67 g/mol
LogP3.97
Rot. Bonds4

About 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one

1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 166640934) has the molecular formula C12H12ClF3O2 and a molecular weight of 280.67 g/mol. Its IUPAC name is 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
PubChem CID166640934
Molecular FormulaC12H12ClF3O2
Molecular Weight280.67 g/mol
Exact Mass280.05
IUPAC Name1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one
SMILESCCOc1cc(C(F)(F)F)ccc1C(Cl)C(C)=O
InChIInChI=1S/C12H12ClF3O2/c1-3-18-10-6-8(12(14,15)16)4-5-9(10)11(13)7(2)17/h4-6,11H,3H2,1-2H3
InChIKeyDUUVVPNSXIVKKP-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 53.97
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

ethyl 2-(1-chloro-2-oxopropyl)-4-(trifluoromethyl)benzoate
CID 134644953
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-ethoxy-1-iodo-4-(trifluoromethyl)benzene
CID 164892007
2-[4-(1-chloro-2-oxopropyl)-3-ethoxyphenyl]-2-hydroxyacetic acid
CID 134656929
1-chloro-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640938
1-chloro-1-(2,5-diethoxyphenyl)propan-2-one
CID 166641878
2-ethoxy-1-methylsulfanyl-4-(trifluoromethyl)benzene
CID 164892008
1-chloro-1-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 131595691
1-(5-bromo-2-ethoxyphenyl)-1-chloropropan-2-one
CID 131321559
1-chloro-1-(4-ethoxy-3-sulfanylphenyl)propan-2-one
CID 166641869
methyl 2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetate
CID 82646434
1-ethoxy-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 170999647

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one (CID 166640934) is 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one is CCOc1cc(C(F)(F)F)ccc1C(Cl)C(C)=O.
What is the InChIKey of 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is DUUVVPNSXIVKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O2/c1-3-18-10-6-8(12(14,15)16)4-5-9(10)11(13)7(2)17/h4-6,11H,3H2,1-2H3.
What are the key properties of 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one?
1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 280.67 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[2-ethoxy-4-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 166640934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).