3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

C11H11F4N3O2 — CID 132590695

IUPAC3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(N)=NC(CC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4N3O2/c12-7-3-5(1-2-6(7)11(13,14)15)8(4-9(19)20)18-10(16)17/h1-3,8H,4H2,(H,19,20)(H4,16,17,18)
InChIKeyKVPTUFPYXFWETM-UHFFFAOYSA-N
MW293.22 g/mol
LogP1.63
Rot. Bonds4

About 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid

3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 132590695) has the molecular formula C11H11F4N3O2 and a molecular weight of 293.22 g/mol. Its IUPAC name is 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID132590695
Molecular FormulaC11H11F4N3O2
Molecular Weight293.22 g/mol
Exact Mass293.08
IUPAC Name3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(N)=NC(CC(=O)O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H11F4N3O2/c12-7-3-5(1-2-6(7)11(13,14)15)8(4-9(19)20)18-10(16)17/h1-3,8H,4H2,(H,19,20)(H4,16,17,18)
InChIKeyKVPTUFPYXFWETM-UHFFFAOYSA-N
XLogP1.63
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.22
LogP ≤ 51.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid (CID 132590695) is 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid is NC(N)=NC(CC(=O)O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KVPTUFPYXFWETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O2/c12-7-3-5(1-2-6(7)11(13,14)15)8(4-9(19)20)18-10(16)17/h1-3,8H,4H2,(H,19,20)(H4,16,17,18).
What are the key properties of 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid?
3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 293.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylideneamino)-3-[3-fluoro-4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 132590695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).