4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

C8H12F4N2O3 — CID 106294940

IUPAC4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H12F4N2O3/c9-6(10)8(11,12)4-14-7(17)13-3-1-2-5(15)16/h6H,1-4H2,(H,15,16)(H2,13,14,17)
InChIKeyHKFVNYPSQQTJKO-UHFFFAOYSA-N
MW260.19 g/mol
LogP1.05
Rot. Bonds7

About 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid

4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (PubChem CID 106294940) has the molecular formula C8H12F4N2O3 and a molecular weight of 260.19 g/mol. Its IUPAC name is 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
PubChem CID106294940
Molecular FormulaC8H12F4N2O3
Molecular Weight260.19 g/mol
Exact Mass260.08
IUPAC Name4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(F)(F)C(F)F
InChIInChI=1S/C8H12F4N2O3/c9-6(10)8(11,12)4-14-7(17)13-3-1-2-5(15)16/h6H,1-4H2,(H,15,16)(H2,13,14,17)
InChIKeyHKFVNYPSQQTJKO-UHFFFAOYSA-N
XLogP1.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.19
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2,3,3-tetrafluoropropylcarbamoylamino)propanoic acid
CID 106295060
5-(2,2,3,3-tetrafluoropropylcarbamoylamino)hexanoic acid
CID 106294846
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
4-[2-(trifluoromethoxy)ethylcarbamoylamino]butanoic acid
CID 122011442
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
2-[1-[(2,2,3,3-tetrafluoropropylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 106294972
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid (CID 106294940) is 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCC(F)(F)C(F)F.
What is the InChIKey of 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
The InChIKey is HKFVNYPSQQTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F4N2O3/c9-6(10)8(11,12)4-14-7(17)13-3-1-2-5(15)16/h6H,1-4H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid?
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid has a molecular weight of 260.19 g/mol, XLogP of 1.05, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106294940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).