2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one

C11H10ClF3O2 — CID 146008195

IUPAC2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
SMILESCCC(Cl)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-2-9(12)10(16)7-4-3-5-8(6-7)17-11(13,14)15/h3-6,9H,2H2,1H3
InChIKeyKNSZTMPJGCTQSI-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.79
Rot. Bonds4

About 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one

2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one (PubChem CID 146008195) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
PubChem CID146008195
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
SMILESCCC(Cl)C(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c1-2-9(12)10(16)7-4-3-5-8(6-7)17-11(13,14)15/h3-6,9H,2H2,1H3
InChIKeyKNSZTMPJGCTQSI-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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

2-chloro-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 146008921
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-(4-fluoroanilino)-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 138627399
2-(aminomethyl)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116598012
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
2-cyclopropyl-2-methoxy-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 116709170
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809
propan-2-yl 3-(trifluoromethoxy)benzoate;sulfuryl dichloride
CID 174349656

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The IUPAC name of 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one (CID 146008195) is 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one.
What is the SMILES notation for 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The canonical SMILES for 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one is CCC(Cl)C(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
The InChIKey is KNSZTMPJGCTQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-2-9(12)10(16)7-4-3-5-8(6-7)17-11(13,14)15/h3-6,9H,2H2,1H3.
What are the key properties of 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one?
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one has a molecular weight of 266.65 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one is sourced from PubChem (CID 146008195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).