4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid

C9H14F4N2O2 — CID 173368964

IUPAC4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid
SMILESCCC(C=C(C(=O)O)C(CC)N(F)F)N(F)F
InChIInChI=1S/C9H14F4N2O2/c1-3-6(14(10)11)5-7(9(16)17)8(4-2)15(12)13/h5-6,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyCOAWFHAICCNGGG-UHFFFAOYSA-N
MW258.21 g/mol
LogP2.70
Rot. Bonds7

About 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid

4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid (PubChem CID 173368964) has the molecular formula C9H14F4N2O2 and a molecular weight of 258.21 g/mol. Its IUPAC name is 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid.

Molecular Properties

Compound Name4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid
PubChem CID173368964
Molecular FormulaC9H14F4N2O2
Molecular Weight258.21 g/mol
Exact Mass258.10
IUPAC Name4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid
SMILESCCC(C=C(C(=O)O)C(CC)N(F)F)N(F)F
InChIInChI=1S/C9H14F4N2O2/c1-3-6(14(10)11)5-7(9(16)17)8(4-2)15(12)13/h5-6,8H,3-4H2,1-2H3,(H,16,17)
InChIKeyCOAWFHAICCNGGG-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.21
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(dimethylamino)-2-[1-(dimethylamino)propyl]hex-2-enamide
CID 173332823
2-ethylidene-3-methylpentanoic acid
CID 53446763
(2Z,4Z)-2,5-di(butan-2-yl)hexa-2,4-dienedioic acid
CID 87065606
4-[bis(prop-2-enyl)amino]-2-methylhex-2-enoic acid
CID 173035693
4-[bis(methylsulfonyl)amino]-2-methylhex-2-enoic acid
CID 173238923
(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
3-[1-(dimethylamino)propyl]-2-methylhexa-2,5-dienoic acid
CID 173079317
4-(dimethylamino)hex-2-enoic acid
CID 173288981
4-sulfo-2-(1-sulfopropyl)hex-2-enoic acid
CID 173100332
bis(N,N-diethylethanamine);oxalic acid
CID 71339505
2-(diethylamino)butanal
CID 57012052
2-(2-amino-2-oxoethylidene)-3-methylpentanoic acid
CID 54203182

Frequently Asked Questions

What is the IUPAC name of 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid?
The IUPAC name of 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid (CID 173368964) is 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid.
What is the SMILES notation for 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid?
The canonical SMILES for 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid is CCC(C=C(C(=O)O)C(CC)N(F)F)N(F)F.
What is the InChIKey of 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid?
The InChIKey is COAWFHAICCNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F4N2O2/c1-3-6(14(10)11)5-7(9(16)17)8(4-2)15(12)13/h5-6,8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid?
4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid has a molecular weight of 258.21 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoroamino)-2-[1-(difluoroamino)propyl]hex-2-enoic acid is sourced from PubChem (CID 173368964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).