4-(2,2-difluoroethylcarbamoylamino)butanoic acid

C7H12F2N2O3 — CID 115408056

IUPAC4-(2,2-difluoroethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(F)F
InChIInChI=1S/C7H12F2N2O3/c8-5(9)4-11-7(14)10-3-1-2-6(12)13/h5H,1-4H2,(H,12,13)(H2,10,11,14)
InChIKeyFNNZUDKZJQZTEE-UHFFFAOYSA-N
MW210.18 g/mol
LogP0.42
Rot. Bonds6

About 4-(2,2-difluoroethylcarbamoylamino)butanoic acid

4-(2,2-difluoroethylcarbamoylamino)butanoic acid (PubChem CID 115408056) has the molecular formula C7H12F2N2O3 and a molecular weight of 210.18 g/mol. Its IUPAC name is 4-(2,2-difluoroethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylcarbamoylamino)butanoic acid
PubChem CID115408056
Molecular FormulaC7H12F2N2O3
Molecular Weight210.18 g/mol
Exact Mass210.08
IUPAC Name4-(2,2-difluoroethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCCNC(=O)NCC(F)F
InChIInChI=1S/C7H12F2N2O3/c8-5(9)4-11-7(14)10-3-1-2-6(12)13/h5H,1-4H2,(H,12,13)(H2,10,11,14)
InChIKeyFNNZUDKZJQZTEE-UHFFFAOYSA-N
XLogP0.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 50.42
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-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
4-(2,2,3,3-tetrafluoropropylcarbamoylamino)butanoic acid
CID 106294940
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 113303947
4-(3,3,3-trifluoropropylcarbamoylamino)butanoic acid
CID 63227541
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
4-[(3-hydroxy-2-phenylpropyl)carbamoylamino]butanoic acid
CID 122022299
4-(prop-2-ynylcarbamoylamino)butanoic acid
CID 61192126
4-[(3-methoxy-3-oxopropyl)carbamoylamino]butanoic acid
CID 61300129

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2,2-difluoroethylcarbamoylamino)butanoic acid (CID 115408056) is 4-(2,2-difluoroethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-difluoroethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2,2-difluoroethylcarbamoylamino)butanoic acid is O=C(O)CCCNC(=O)NCC(F)F.
What is the InChIKey of 4-(2,2-difluoroethylcarbamoylamino)butanoic acid?
The InChIKey is FNNZUDKZJQZTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F2N2O3/c8-5(9)4-11-7(14)10-3-1-2-6(12)13/h5H,1-4H2,(H,12,13)(H2,10,11,14).
What are the key properties of 4-(2,2-difluoroethylcarbamoylamino)butanoic acid?
4-(2,2-difluoroethylcarbamoylamino)butanoic acid has a molecular weight of 210.18 g/mol, XLogP of 0.42, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 115408056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).