3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one

C11H10ClF3O2 — CID 82262815

IUPAC3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)CCCl
InChIInChI=1S/C11H10ClF3O2/c1-17-10-3-2-7(11(13,14)15)6-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyHPHUFBNAKWWZQG-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.53
Rot. Bonds4

About 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one

3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 82262815) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID82262815
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
SMILESCOc1ccc(C(F)(F)F)cc1C(=O)CCCl
InChIInChI=1S/C11H10ClF3O2/c1-17-10-3-2-7(11(13,14)15)6-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3
InChIKeyHPHUFBNAKWWZQG-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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Related Compounds

4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-phenylpropan-1-one
CID 146009331
3-(3-chloropropanoyl)-4-methoxybenzoic acid
CID 82052284
3-chloro-1-[2-methyl-4-(trifluoromethyl)phenyl]propan-1-one
CID 175668332
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
3-chloro-1-[4-methoxy-3-(trifluoromethyl)phenyl]propan-1-one
CID 134626230
N,N-diethyl-2-methoxy-5-(trifluoromethyl)benzamide
CID 164894117
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one (CID 82262815) is 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one is COc1ccc(C(F)(F)F)cc1C(=O)CCCl.
What is the InChIKey of 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is HPHUFBNAKWWZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c1-17-10-3-2-7(11(13,14)15)6-8(10)9(16)4-5-12/h2-3,6H,4-5H2,1H3.
What are the key properties of 3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one?
3-chloro-1-[2-methoxy-5-(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-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 82262815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).