3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

C8H13F3N2O3 — CID 63227689

IUPAC3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(4-6(14)15)13-7(16)12-3-2-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyYXFBKVJJJPTJJY-UHFFFAOYSA-N
MW242.20 g/mol
LogP1.10
Rot. Bonds5

About 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid

3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (PubChem CID 63227689) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
PubChem CID63227689
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-5(4-6(14)15)13-7(16)12-3-2-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyYXFBKVJJJPTJJY-UHFFFAOYSA-N
XLogP1.10
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid (CID 63227689) is 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NCCC(F)(F)F.
What is the InChIKey of 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
The InChIKey is YXFBKVJJJPTJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-5(4-6(14)15)13-7(16)12-3-2-8(9,10)11/h5H,2-4H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid?
3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 63227689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).