4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

C15H18BrF3O3 — CID 160681863

IUPAC4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCCC(C(C)(C)c1ccc(Br)cc1)C(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18BrF3O3/c1-4-11(14(22,12(20)21)15(17,18)19)13(2,3)9-5-7-10(16)8-6-9/h5-8,11,22H,4H2,1-3H3,(H,20,21)
InChIKeyROGFVYWDFXPWAO-UHFFFAOYSA-N
MW383.20 g/mol
LogP4.13
Rot. Bonds5

About 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid

4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (PubChem CID 160681863) has the molecular formula C15H18BrF3O3 and a molecular weight of 383.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
PubChem CID160681863
Molecular FormulaC15H18BrF3O3
Molecular Weight383.20 g/mol
Exact Mass382.04
IUPAC Name4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid
SMILESCCC(C(C)(C)c1ccc(Br)cc1)C(O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C15H18BrF3O3/c1-4-11(14(22,12(20)21)15(17,18)19)13(2,3)9-5-7-10(16)8-6-9/h5-8,11,22H,4H2,1-3H3,(H,20,21)
InChIKeyROGFVYWDFXPWAO-UHFFFAOYSA-N
XLogP4.13
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid (CID 160681863) is 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is CCC(C(C)(C)c1ccc(Br)cc1)C(O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
The InChIKey is ROGFVYWDFXPWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF3O3/c1-4-11(14(22,12(20)21)15(17,18)19)13(2,3)9-5-7-10(16)8-6-9/h5-8,11,22H,4H2,1-3H3,(H,20,21).
What are the key properties of 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid?
4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid has a molecular weight of 383.20 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-ethyl-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 160681863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).