(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid

C6H7F2NO3 — CID 154642714

IUPAC(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid
SMILES[H]/N=C(C(=C/O)\C(=O)O)/C(C)(F)F
InChIInChI=1S/C6H7F2NO3/c1-6(7,8)4(9)3(2-10)5(11)12/h2,9-10H,1H3,(H,11,12)/b3-2+,9-4+
InChIKeyHLDPWUCTBDJZJQ-DSXPNFDZSA-N
MW179.12 g/mol
LogP1.19
Rot. Bonds3

About (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid

(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid (PubChem CID 154642714) has the molecular formula C6H7F2NO3 and a molecular weight of 179.12 g/mol. Its IUPAC name is (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid.

Molecular Properties

Compound Name(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid
PubChem CID154642714
Molecular FormulaC6H7F2NO3
Molecular Weight179.12 g/mol
Exact Mass179.04
IUPAC Name(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid
SMILES[H]/N=C(C(=C/O)\C(=O)O)/C(C)(F)F
InChIInChI=1S/C6H7F2NO3/c1-6(7,8)4(9)3(2-10)5(11)12/h2,9-10H,1H3,(H,11,12)/b3-2+,9-4+
InChIKeyHLDPWUCTBDJZJQ-DSXPNFDZSA-N
XLogP1.19
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.12
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic 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

2,2,5,5-tetramethylhexane-3,4-diimine
CID 21281613
2-(2,2-dimethylpropylidene)propanedioic acid
CID 58916017
2-(ditert-butylamino)-2-iminoacetic acid
CID 87352369
methyl (Z)-3-hydroxy-2-(2,2,2-trifluoroethanimidoyl)but-2-enoate
CID 171703353
2-imino-4,4-dimethylpentanoic acid
CID 148878932
4-tert-butylimino-2-iminopentanoic acid
CID 123412428
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
2,2-difluoropropane;formic acid
CID 160803691
2-ethylidenepropanedioic acid
CID 15930801
2-bromo-2-iminoacetic acid
CID 151498749
5,5,5-trifluoro-4-iminopent-2-enoic acid
CID 155718561
2,2-difluoropentan-3-imine
CID 123948481

Frequently Asked Questions

What is the IUPAC name of (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid?
The IUPAC name of (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid (CID 154642714) is (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid.
What is the SMILES notation for (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid?
The canonical SMILES for (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid is [H]/N=C(C(=C/O)\C(=O)O)/C(C)(F)F.
What is the InChIKey of (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid?
The InChIKey is HLDPWUCTBDJZJQ-DSXPNFDZSA-N. The full InChI is InChI=1S/C6H7F2NO3/c1-6(7,8)4(9)3(2-10)5(11)12/h2,9-10H,1H3,(H,11,12)/b3-2+,9-4+.
What are the key properties of (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid?
(2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid has a molecular weight of 179.12 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4,4-difluoro-2-(hydroxymethylidene)-3-iminopentanoic acid is sourced from PubChem (CID 154642714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).