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

C12H22F3NO2 — CID 55146717

IUPAC3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(CC(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)6-16(7-9(3)4)10(5-11(17)18)12(13,14)15/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyURWSQFDEWKOXGL-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.01
Rot. Bonds7

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

3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid (PubChem CID 55146717) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
PubChem CID55146717
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid
SMILESCC(C)CN(CC(C)C)C(CC(=O)O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-8(2)6-16(7-9(3)4)10(5-11(17)18)12(13,14)15/h8-10H,5-7H2,1-4H3,(H,17,18)
InChIKeyURWSQFDEWKOXGL-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid (CID 55146717) is 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid is CC(C)CN(CC(C)C)C(CC(=O)O)C(F)(F)F.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
The InChIKey is URWSQFDEWKOXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-8(2)6-16(7-9(3)4)10(5-11(17)18)12(13,14)15/h8-10H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid?
3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid has a molecular weight of 269.31 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 55146717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).