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

C11H20F3NO2 — CID 79479969

IUPAC3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCC(C)CN(CC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-4-8(3)7-15(5-2)9(6-10(16)17)11(12,13)14/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyVXFGIUSYXPBUSF-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.76
Rot. Bonds7

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

3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 79479969) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID79479969
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Name3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCCC(C)CN(CC)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-4-8(3)7-15(5-2)9(6-10(16)17)11(12,13)14/h8-9H,4-7H2,1-3H3,(H,16,17)
InChIKeyVXFGIUSYXPBUSF-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid (CID 79479969) is 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid is CCC(C)CN(CC)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is VXFGIUSYXPBUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-4-8(3)7-15(5-2)9(6-10(16)17)11(12,13)14/h8-9H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid?
3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 255.28 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-methylbutyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 79479969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).