2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid

C14H17F3O3 — CID 79437094

IUPAC2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESCc1cccc(C(CCCOCC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H17F3O3/c1-10-4-2-5-11(8-10)12(13(18)19)6-3-7-20-9-14(15,16)17/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyBYUCDJFFBUJWNK-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.52
Rot. Bonds7

About 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid

2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (PubChem CID 79437094) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
PubChem CID79437094
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
SMILESCc1cccc(C(CCCOCC(F)(F)F)C(=O)O)c1
InChIInChI=1S/C14H17F3O3/c1-10-4-2-5-11(8-10)12(13(18)19)6-3-7-20-9-14(15,16)17/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,18,19)
InChIKeyBYUCDJFFBUJWNK-UHFFFAOYSA-N
XLogP3.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79440635
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79416655
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
N-[(1R)-1-(3-methylphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81361125
4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
CID 106727832
1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 55096503
7-(2-hydroxyethylsulfanyl)-6,6-dimethyl-2-(3-methylphenyl)heptanoic acid
CID 171076285
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The IUPAC name of 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid (CID 79437094) is 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is Cc1cccc(C(CCCOCC(F)(F)F)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
The InChIKey is BYUCDJFFBUJWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-10-4-2-5-11(8-10)12(13(18)19)6-3-7-20-9-14(15,16)17/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,18,19).
What are the key properties of 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid?
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid is sourced from PubChem (CID 79437094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).