2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid

C9H14F3NO3 — CID 80538596

IUPAC2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCC(CCNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(8(15)16)3-5-13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyRUCGACGPGXZXQZ-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.56
Rot. Bonds6

About 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid

2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 80538596) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID80538596
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESCC(CCNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C9H14F3NO3/c1-6(8(15)16)3-5-13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16)
InChIKeyRUCGACGPGXZXQZ-UHFFFAOYSA-N
XLogP1.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 80538596) is 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid is CC(CCNC(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is RUCGACGPGXZXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-6(8(15)16)3-5-13-7(14)2-4-9(10,11)12/h6H,2-5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 80538596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).