4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C12H20F3NO3 — CID 55010974

IUPAC4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-16(7-12(13,14)15)9(17)6-11(4,8(2)3)10(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyFPBVEHVFVRCWHQ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.53
Rot. Bonds6

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 55010974) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID55010974
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H20F3NO3/c1-5-16(7-12(13,14)15)9(17)6-11(4,8(2)3)10(18)19/h8H,5-7H2,1-4H3,(H,18,19)
InChIKeyFPBVEHVFVRCWHQ-UHFFFAOYSA-N
XLogP2.53
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 55010974) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CCN(CC(F)(F)F)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is FPBVEHVFVRCWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-5-16(7-12(13,14)15)9(17)6-11(4,8(2)3)10(18)19/h8H,5-7H2,1-4H3,(H,18,19).
What are the key properties of 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 55010974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).