3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one

C11H10ClF3O2 — CID 134625977

IUPAC3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1c(C(=O)CCCl)cccc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-17-10-7(9(16)5-6-12)3-2-4-8(10)11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyQKPSNSHUSXBDHO-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.53
Rot. Bonds4

About 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one

3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 134625977) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID134625977
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1c(C(=O)CCCl)cccc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O2/c1-17-10-7(9(16)5-6-12)3-2-4-8(10)11(13,14)15/h2-4H,5-6H2,1H3
InChIKeyQKPSNSHUSXBDHO-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one (CID 134625977) is 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one is COc1c(C(=O)CCCl)cccc1C(F)(F)F.
What is the InChIKey of 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is QKPSNSHUSXBDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-17-10-7(9(16)5-6-12)3-2-4-8(10)11(13,14)15/h2-4H,5-6H2,1H3.
What are the key properties of 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one?
3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 266.65 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[2-methoxy-3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 134625977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).