3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid

C10H18F3NO2 — CID 63067387

IUPAC3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-14(6-7(2)3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyFKMCEXWIOASJRZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.37
Rot. Bonds6

About 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid

3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 63067387) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID63067387
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCN(CC(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-4-14(6-7(2)3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16)
InChIKeyFKMCEXWIOASJRZ-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid (CID 63067387) is 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid is CCN(CC(C)C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is FKMCEXWIOASJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-14(6-7(2)3)8(5-9(15)16)10(11,12)13/h7-8H,4-6H2,1-3H3,(H,15,16).
What are the key properties of 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 241.25 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 63067387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).