1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one

C18H17F3O3 — CID 25017856

IUPAC1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
SMILESO=C(CCCOc1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C18H17F3O3/c19-18(20,21)17(22)10-5-11-23-15-8-4-9-16(12-15)24-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2
InChIKeyWMKREQVKDPZZNN-UHFFFAOYSA-N
MW338.32 g/mol
LogP4.56
Rot. Bonds8

About 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one

1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one (PubChem CID 25017856) has the molecular formula C18H17F3O3 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
PubChem CID25017856
Molecular FormulaC18H17F3O3
Molecular Weight338.32 g/mol
Exact Mass338.11
IUPAC Name1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one
SMILESO=C(CCCOc1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C18H17F3O3/c19-18(20,21)17(22)10-5-11-23-15-8-4-9-16(12-15)24-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2
InChIKeyWMKREQVKDPZZNN-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
1-(2-bromoethoxy)-3-phenylmethoxybenzene
CID 23294563
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
benzyl 2-[4-(3-fluorophenoxy)butanoylamino]acetate
CID 52715067
8-(4-phenylmethoxyphenoxy)octanoic acid
CID 67165389
7-(4-phenylmethoxyphenoxy)heptanoic acid
CID 66930866
ethyl (3S)-3-amino-2,2-difluoro-3-(3-phenylmethoxyphenyl)propanoate
CID 171250199
3-(2-methoxyethoxy)-5-phenylmethoxybenzoic acid
CID 21250893
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309
5,5-difluoro-5-(3-phenylmethoxyphenyl)-1-pyrrolidin-1-ylpentan-1-one
CID 146723962
4-(3-ethylphenoxy)butanamide
CID 82040637

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one?
The IUPAC name of 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one (CID 25017856) is 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one is O=C(CCCOc1cccc(OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one?
The InChIKey is WMKREQVKDPZZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O3/c19-18(20,21)17(22)10-5-11-23-15-8-4-9-16(12-15)24-13-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2.
What are the key properties of 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one?
1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one has a molecular weight of 338.32 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-(3-phenylmethoxyphenoxy)pentan-2-one is sourced from PubChem (CID 25017856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).