2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid

C17H23F3O2 — CID 155645487

IUPAC2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(C(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H23F3O2/c1-5-16(4,15(21)22)10-11(2)13-6-8-14(9-7-13)12(3)17(18,19)20/h6-9,11-12H,5,10H2,1-4H3,(H,21,22)
InChIKeyIAROSFYUYJBQGM-UHFFFAOYSA-N
MW316.36 g/mol
LogP5.35
Rot. Bonds6

About 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid

2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid (PubChem CID 155645487) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
PubChem CID155645487
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid
SMILESCCC(C)(CC(C)c1ccc(C(C)C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C17H23F3O2/c1-5-16(4,15(21)22)10-11(2)13-6-8-14(9-7-13)12(3)17(18,19)20/h6-9,11-12H,5,10H2,1-4H3,(H,21,22)
InChIKeyIAROSFYUYJBQGM-UHFFFAOYSA-N
XLogP5.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid?
The IUPAC name of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid (CID 155645487) is 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid.
What is the SMILES notation for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid?
The canonical SMILES for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid is CCC(C)(CC(C)c1ccc(C(C)C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid?
The InChIKey is IAROSFYUYJBQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-5-16(4,15(21)22)10-11(2)13-6-8-14(9-7-13)12(3)17(18,19)20/h6-9,11-12H,5,10H2,1-4H3,(H,21,22).
What are the key properties of 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid?
2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid has a molecular weight of 316.36 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)phenyl]pentanoic acid is sourced from PubChem (CID 155645487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).