2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid

C9H14F4N2O3 — CID 114169813

IUPAC2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C9H14F4N2O3/c1-2-5(6(16)17)3-14-8(18)15-4-9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJWFHXEVBNJGJOX-UHFFFAOYSA-N
MW274.21 g/mol
LogP1.30
Rot. Bonds7

About 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid

2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid (PubChem CID 114169813) has the molecular formula C9H14F4N2O3 and a molecular weight of 274.21 g/mol. Its IUPAC name is 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
PubChem CID114169813
Molecular FormulaC9H14F4N2O3
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C9H14F4N2O3/c1-2-5(6(16)17)3-14-8(18)15-4-9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyJWFHXEVBNJGJOX-UHFFFAOYSA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
CID 65217556
3-(2,2,3,3-tetrafluoropropylcarbamoylamino)propanoic acid
CID 106295060
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]methyl]butanoic acid
CID 114159445
2-methyl-3-oxo-3-(2,2,3,3-tetrafluoropropylamino)propanoic acid
CID 106295621
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
2-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]butanoic acid
CID 65222904
2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]butanoic acid
CID 79811364
2-[[(3-ethoxy-3-oxopropyl)carbamoylamino]methyl]butanoic acid
CID 65221683
5-(2,2,3,3-tetrafluoropropylcarbamoylamino)hexanoic acid
CID 106294846
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
CID 83114358
3-methyl-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294878

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid (CID 114169813) is 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)NCC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid?
The InChIKey is JWFHXEVBNJGJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O3/c1-2-5(6(16)17)3-14-8(18)15-4-9(12,13)7(10)11/h5,7H,2-4H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid?
2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid has a molecular weight of 274.21 g/mol, XLogP of 1.30, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 114169813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).