3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid

C10H18F3NO2 — CID 103244176

IUPAC3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid
SMILESCCC(NCC(C(=O)O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H18F3NO2/c1-4-8(6(2)3)14-5-7(9(15)16)10(11,12)13/h6-8,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyZSYUFSWMMLBCTQ-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.27
Rot. Bonds6

About 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid

3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid (PubChem CID 103244176) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid
PubChem CID103244176
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid
SMILESCCC(NCC(C(=O)O)C(F)(F)F)C(C)C
InChIInChI=1S/C10H18F3NO2/c1-4-8(6(2)3)14-5-7(9(15)16)10(11,12)13/h6-8,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyZSYUFSWMMLBCTQ-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid (CID 103244176) is 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid is CCC(NCC(C(=O)O)C(F)(F)F)C(C)C.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid?
The InChIKey is ZSYUFSWMMLBCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-4-8(6(2)3)14-5-7(9(15)16)10(11,12)13/h6-8,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid?
3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid has a molecular weight of 241.25 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylpentan-3-ylamino)methyl]propanoic acid is sourced from PubChem (CID 103244176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).