2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid

C11H18F3NO4 — CID 107482299

IUPAC2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)7(9(18)19)8(17)15(4-5-16)6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyHUOKTJRVVMXEEV-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid (PubChem CID 107482299) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
PubChem CID107482299
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Name2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)C(=O)N(CCO)CC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-10(2,3)7(9(18)19)8(17)15(4-5-16)6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,18,19)
InChIKeyHUOKTJRVVMXEEV-UHFFFAOYSA-N
XLogP1.12
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
CID 116536982
2-(aminomethyl)-N-(2-hydroxyethyl)-4,4-dimethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 107471673
2-ethyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)butanamide
CID 107358309
3,3,3-trifluoro-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)propanamide
CID 107483448
N-(2-hydroxyethyl)-2-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 107358308
2-hydroxy-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-2-methylpropanoic acid
CID 107482036
(2S)-2-amino-3,3-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164894
2-amino-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 106312218
3-amino-N-(2-hydroxyethyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propanamide
CID 62876798
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497733
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536720
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-methylpentanoic acid
CID 107482030

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid (CID 107482299) is 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)C(=O)N(CCO)CC(F)(F)F.
What is the InChIKey of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
The InChIKey is HUOKTJRVVMXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-10(2,3)7(9(18)19)8(17)15(4-5-16)6-11(12,13)14/h7,16H,4-6H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid?
2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid has a molecular weight of 285.26 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 107482299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).