1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one

C13H14ClF3O2 — CID 82787950

IUPAC1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
SMILESCC(OCCCC(F)(F)F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClF3O2/c1-9(19-7-3-6-13(15,16)17)12(18)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeySAOSGQRTHQWJSQ-UHFFFAOYSA-N
MW294.70 g/mol
LogP4.27
Rot. Bonds6

About 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one

1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one (PubChem CID 82787950) has the molecular formula C13H14ClF3O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
PubChem CID82787950
Molecular FormulaC13H14ClF3O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
SMILESCC(OCCCC(F)(F)F)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H14ClF3O2/c1-9(19-7-3-6-13(15,16)17)12(18)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3
InChIKeySAOSGQRTHQWJSQ-UHFFFAOYSA-N
XLogP4.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-2-(1,1,1-trifluoropropan-2-yloxy)propan-1-one
CID 66277629
1-(4-methylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82954338
N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide
CID 82780960
2-[(4-bromophenyl)methoxy]-1-(3-chlorophenyl)propan-1-one
CID 82826755
1-(3-chlorophenyl)-2-(oxiran-2-ylmethoxy)propan-1-one
CID 57235151
1-(4-ethylphenyl)-2-(3,3,3-trifluoropropoxy)propan-1-one
CID 82955506
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 42923501
[(2R)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911248
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] 4-sulfamoylbenzoate
CID 27911249
1-(3-chlorophenyl)-2-(2-fluorophenoxy)propan-1-one
CID 43412974
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 26202065
1-(3-chlorophenyl)-2-(2,3-dichlorophenoxy)propan-1-one
CID 60624707

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The IUPAC name of 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one (CID 82787950) is 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one is CC(OCCCC(F)(F)F)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
The InChIKey is SAOSGQRTHQWJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3O2/c1-9(19-7-3-6-13(15,16)17)12(18)10-4-2-5-11(14)8-10/h2,4-5,8-9H,3,6-7H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one?
1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one has a molecular weight of 294.70 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one is sourced from PubChem (CID 82787950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).