1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one

C11H10ClF3O2 — CID 134621105

IUPAC1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-6-3-8(10(12)7(2)16)5-9(4-6)17-11(13,14)15/h3-5,10H,1-2H3
InChIKeyHHLAWOVYDHISGP-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.76
Rot. Bonds3

About 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one

1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one (PubChem CID 134621105) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one.

Molecular Properties

Compound Name1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
PubChem CID134621105
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
SMILESCC(=O)C(Cl)c1cc(C)cc(OC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-6-3-8(10(12)7(2)16)5-9(4-6)17-11(13,14)15/h3-5,10H,1-2H3
InChIKeyHHLAWOVYDHISGP-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.76
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-chloro-1-[4-(difluoromethoxy)-3-(trifluoromethoxy)phenyl]propan-2-one
CID 166640615
2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
CID 170837444
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
4-[3-methyl-5-(trifluoromethoxy)phenyl]pentan-1-amine
CID 90212710
2-chloro-2-[3-(trifluoromethoxy)phenyl]acetyl chloride
CID 87204041
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
1-bromo-1-[3-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615894
1-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279
1-[3-(difluoromethyl)-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134622513
3-propan-2-yl-5-(trifluoromethoxy)phenol
CID 170367296
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one?
The IUPAC name of 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one (CID 134621105) is 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one.
What is the SMILES notation for 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one?
The canonical SMILES for 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one is CC(=O)C(Cl)c1cc(C)cc(OC(F)(F)F)c1.
What is the InChIKey of 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one?
The InChIKey is HHLAWOVYDHISGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-6-3-8(10(12)7(2)16)5-9(4-6)17-11(13,14)15/h3-5,10H,1-2H3.
What are the key properties of 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one?
1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one has a molecular weight of 266.65 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one is sourced from PubChem (CID 134621105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).