3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid

C9H15F3N2O3 — CID 115521243

IUPAC3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-6(5-7(15)16)14-8(17)13-4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyUFNCKEHMJACINF-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds6

About 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid

3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid (PubChem CID 115521243) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
PubChem CID115521243
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)NCCCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-6(5-7(15)16)14-8(17)13-4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyUFNCKEHMJACINF-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521411
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)propanoic acid
CID 115521291
(2R)-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521367
(2R)-3-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)butanoic acid
CID 115521453
3-[ethyl(4,4,4-trifluorobutylcarbamoyl)amino]butanoic acid
CID 113327926
4-methyl-2-(5,5,5-trifluoropentylcarbamoylamino)pentanoic acid
CID 115521502
2-(5,5,5-trifluoropentylcarbamoylamino)acetic acid
CID 115521461
1-butyl-3-(4,4,4-trifluorobutyl)urea
CID 115663087
(2R)-2-amino-3-methyl-N-(4,4,4-trifluorobutyl)butanamide
CID 115519316
3-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 61182850
4-methylsulfonyl-2-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid
CID 115521231
(2S)-5-amino-5-oxo-2-(4,4,4-trifluorobutylcarbamoylamino)pentanoic acid
CID 115521247

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The IUPAC name of 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid (CID 115521243) is 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid is CC(CC(=O)O)NC(=O)NCCCC(F)(F)F.
What is the InChIKey of 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
The InChIKey is UFNCKEHMJACINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-6(5-7(15)16)14-8(17)13-4-2-3-9(10,11)12/h6H,2-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid?
3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4,4-trifluorobutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 115521243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).