2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid

C18H21F6NO3 — CID 155680405

IUPAC2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1CCCC(F)(F)F
InChIInChI=1S/C18H21F6NO3/c1-16(2,3)15(28)25-13(14(26)27)12-7-6-11(18(22,23)24)9-10(12)5-4-8-17(19,20)21/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyLSWRZUQMZLHKEW-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.88
Rot. Bonds6

About 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid

2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 155680405) has the molecular formula C18H21F6NO3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
PubChem CID155680405
Molecular FormulaC18H21F6NO3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Name2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid
SMILESCC(C)(C)C(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1CCCC(F)(F)F
InChIInChI=1S/C18H21F6NO3/c1-16(2,3)15(28)25-13(14(26)27)12-7-6-11(18(22,23)24)9-10(12)5-4-8-17(19,20)21/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyLSWRZUQMZLHKEW-UHFFFAOYSA-N
XLogP4.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid (CID 155680405) is 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid is CC(C)(C)C(=O)NC(C(=O)O)c1ccc(C(F)(F)F)cc1CCCC(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is LSWRZUQMZLHKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO3/c1-16(2,3)15(28)25-13(14(26)27)12-7-6-11(18(22,23)24)9-10(12)5-4-8-17(19,20)21/h6-7,9,13H,4-5,8H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid?
2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 413.36 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoylamino)-2-[2-(4,4,4-trifluorobutyl)-4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 155680405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).