3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid

C10H16F3NO3 — CID 81065508

IUPAC3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-7(5-9(16)17)6-14-8(15)3-4-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKGJJFYGHNCMJPG-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.95
Rot. Bonds7

About 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid

3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid (PubChem CID 81065508) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
PubChem CID81065508
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Name3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)CCC(F)(F)F)CC(=O)O
InChIInChI=1S/C10H16F3NO3/c1-2-7(5-9(16)17)6-14-8(15)3-4-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyKGJJFYGHNCMJPG-UHFFFAOYSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid (CID 81065508) is 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid is CCC(CNC(=O)CCC(F)(F)F)CC(=O)O.
What is the InChIKey of 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
The InChIKey is KGJJFYGHNCMJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-2-7(5-9(16)17)6-14-8(15)3-4-10(11,12)13/h7H,2-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid?
3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid has a molecular weight of 255.24 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,4,4-trifluorobutanoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81065508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).