3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid

C12H20F3NO3 — CID 116536982

IUPAC3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-16(7-12(13,14)15)9(17)8(10(18)19)11(2,3)4/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyALBMDZKFVIRXMK-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.53
Rot. Bonds5

About 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid

3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid (PubChem CID 116536982) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
PubChem CID116536982
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-6-16(7-12(13,14)15)9(17)8(10(18)19)11(2,3)4/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyALBMDZKFVIRXMK-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 107482299
(2S)-2-amino-3,3-dimethyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164894
(2S)-2-amino-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61146661
N-propyl-N-(2,2,2-trifluoroethyl)acetamide
CID 60756977
4-[butyl(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497733
3-methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009419
2-[ethyl(2-methylpropyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536720
(2S)-2-amino-3-phenyl-N-propyl-N-(2,2,2-trifluoroethyl)propanamide
CID 61164512
2-amino-4-methylsulfonyl-N-propyl-N-(2,2,2-trifluoroethyl)butanamide
CID 60944737
2-(aminomethyl)-N-butyl-4,4-dimethyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 107471569
(2S)-2-amino-N-butyl-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
CID 61164133
2-[1-[propyl(2,2,2-trifluoroethyl)carbamoyl]azetidin-3-yl]propanoic acid
CID 116683169

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid (CID 116536982) is 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid is CCCN(CC(F)(F)F)C(=O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
The InChIKey is ALBMDZKFVIRXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-6-16(7-12(13,14)15)9(17)8(10(18)19)11(2,3)4/h8H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid?
3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[propyl(2,2,2-trifluoroethyl)carbamoyl]butanoic acid is sourced from PubChem (CID 116536982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).