2-(diaminomethylideneamino)-2-fluoroacetic acid

C3H6FN3O2 — CID 57082315

IUPAC2-(diaminomethylideneamino)-2-fluoroacetic acid
SMILESNC(N)=NC(F)C(=O)O
InChIInChI=1S/C3H6FN3O2/c4-1(2(8)9)7-3(5)6/h1H,(H,8,9)(H4,5,6,7)
InChIKeyHAHVIRLLDCUDHJ-UHFFFAOYSA-N
MW135.10 g/mol
LogP-1.36
Rot. Bonds2

About 2-(diaminomethylideneamino)-2-fluoroacetic acid

2-(diaminomethylideneamino)-2-fluoroacetic acid (PubChem CID 57082315) has the molecular formula C3H6FN3O2 and a molecular weight of 135.10 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-2-fluoroacetic acid.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-2-fluoroacetic acid
PubChem CID57082315
Molecular FormulaC3H6FN3O2
Molecular Weight135.10 g/mol
Exact Mass135.04
IUPAC Name2-(diaminomethylideneamino)-2-fluoroacetic acid
SMILESNC(N)=NC(F)C(=O)O
InChIInChI=1S/C3H6FN3O2/c4-1(2(8)9)7-3(5)6/h1H,(H,8,9)(H4,5,6,7)
InChIKeyHAHVIRLLDCUDHJ-UHFFFAOYSA-N
XLogP-1.36
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.10
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Guanidinoacetic Acid
CID 763
N-Formimidoylglycine
CID 908
Carbamimidamidoacetate
CID 21951818
N-(Diaminomethylidene)(2,2-~2~H_2_)glycine
CID 71309039
2-[[Amino-(diaminomethylideneamino)methylidene]amino]acetic acid
CID 10654504
2-[[Amino-(hydroxyamino)methylidene]amino]acetic acid
CID 10820563
Glycocyamine hydrochloride
CID 12205329
Guanidoacetic acid hydrobromide
CID 129655063
N-(Diaminomethylidene)(~13~C_2_)glycine
CID 45039367
2-[[(2-Aminohydrazinyl)-fluoromethylidene]amino]acetic acid
CID 166840858
2-(Diaminomethylideneamino)acetic acid;methane
CID 20975273
2-(Diaminomethylideneamino)acetic acid;ethane
CID 21519934

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-2-fluoroacetic acid?
The IUPAC name of 2-(diaminomethylideneamino)-2-fluoroacetic acid (CID 57082315) is 2-(diaminomethylideneamino)-2-fluoroacetic acid.
What is the SMILES notation for 2-(diaminomethylideneamino)-2-fluoroacetic acid?
The canonical SMILES for 2-(diaminomethylideneamino)-2-fluoroacetic acid is NC(N)=NC(F)C(=O)O.
What is the InChIKey of 2-(diaminomethylideneamino)-2-fluoroacetic acid?
The InChIKey is HAHVIRLLDCUDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6FN3O2/c4-1(2(8)9)7-3(5)6/h1H,(H,8,9)(H4,5,6,7).
What are the key properties of 2-(diaminomethylideneamino)-2-fluoroacetic acid?
2-(diaminomethylideneamino)-2-fluoroacetic acid has a molecular weight of 135.10 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-2-fluoroacetic acid is sourced from PubChem (CID 57082315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).