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

C11H10ClF3O — CID 118832375

IUPAC1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CCl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O/c1-7(16)2-8-3-9(6-12)5-10(4-8)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyNVOIETWKIALPFP-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.58
Rot. Bonds3

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

1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one (PubChem CID 118832375) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
PubChem CID118832375
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one
SMILESCC(=O)Cc1cc(CCl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O/c1-7(16)2-8-3-9(6-12)5-10(4-8)11(13,14)15/h3-5H,2,6H2,1H3
InChIKeyNVOIETWKIALPFP-UHFFFAOYSA-N
XLogP3.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]propan-2-one;ethene
CID 142885636
1-[3-bromo-5-(chloromethyl)phenyl]propan-2-one
CID 131096497
1-[3-amino-5-(chloromethyl)phenyl]propan-2-one
CID 131010312
1-[3-(chloromethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131413916
1-[3-chloro-5-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 138723380
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
1-[3-(2-fluoropropan-2-yl)phenyl]propan-2-one
CID 84665532
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-2-oxopropanoate
CID 18370574
1-[3-ethyl-5-(trifluoromethyl)phenyl]ethanone
CID 146358849
1-[2-hydroxy-6-methoxy-4-(trifluoromethyl)phenyl]propan-2-one
CID 84803557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The IUPAC name of 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one (CID 118832375) is 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one.
What is the SMILES notation for 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The canonical SMILES for 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one is CC(=O)Cc1cc(CCl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
The InChIKey is NVOIETWKIALPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-7(16)2-8-3-9(6-12)5-10(4-8)11(13,14)15/h3-5H,2,6H2,1H3.
What are the key properties of 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one?
1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one has a molecular weight of 250.65 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-5-(trifluoromethyl)phenyl]propan-2-one is sourced from PubChem (CID 118832375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).