2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid

C18H25F3O3 — CID 155645481

IUPAC2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(OC(C)(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H25F3O3/c1-6-17(5,15(22)23)11-12(2)13-7-9-14(10-8-13)24-16(3,4)18(19,20)21/h7-10,12H,6,11H2,1-5H3,(H,22,23)
InChIKeyYIVDXBCQNZGYSH-UHFFFAOYSA-N
MW346.39 g/mol
LogP5.40
Rot. Bonds7

About 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid

2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid (PubChem CID 155645481) has the molecular formula C18H25F3O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
PubChem CID155645481
Molecular FormulaC18H25F3O3
Molecular Weight346.39 g/mol
Exact Mass346.18
IUPAC Name2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(OC(C)(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C18H25F3O3/c1-6-17(5,15(22)23)11-12(2)13-7-9-14(10-8-13)24-16(3,4)18(19,20)21/h7-10,12H,6,11H2,1-5H3,(H,22,23)
InChIKeyYIVDXBCQNZGYSH-UHFFFAOYSA-N
XLogP5.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-2-methyl-4-[4-(3,3,3-trifluoro-2-methylpropanoyl)oxyphenyl]pentanoic acid
CID 155645480
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
CID 155645487
2-ethyl-2-methyl-4-(4-methylphenyl)pentanoic acid
CID 155645520
ethane;2-methyl-2-[(4-propan-2-ylphenoxy)methyl]butanoic acid
CID 142270004
2-methyl-2-[[(4-propan-2-ylphenyl)sulfonylamino]methyl]butanoic acid
CID 75496479
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 61024530
(1,1,1-trifluoro-2-methylpropan-2-yl)oxybenzene
CID 91459981
[4-[1-[4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 2-ethyl-2-methylbutanoate
CID 129110303
2-[(4-chlorophenyl)methyl]-2-(4-propan-2-ylphenoxy)butanoic acid
CID 10760041
(2R)-2-ethoxy-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 97052403
2-methyl-2-(4-propan-2-ylphenoxy)-3-(4-propan-2-ylphenyl)propanoic acid
CID 10688529
2,3-dimethyl-3-(4-propan-2-ylphenoxy)butan-2-ol
CID 175005292

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid (CID 155645481) is 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid is CCC(C)(CC(C)c1ccc(OC(C)(C)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid?
The InChIKey is YIVDXBCQNZGYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3O3/c1-6-17(5,15(22)23)11-12(2)13-7-9-14(10-8-13)24-16(3,4)18(19,20)21/h7-10,12H,6,11H2,1-5H3,(H,22,23).
What are the key properties of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid?
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid has a molecular weight of 346.39 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyphenyl]pentanoic acid is sourced from PubChem (CID 155645481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).