[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate

C10H10F3N3O2 — CID 174284297

IUPAC[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)6-1-3-7(4-2-6)18-8(17)5-16-9(14)15/h1-4H,5H2,(H4,14,15,16)
InChIKeyOGUHGCWIVAQHRE-UHFFFAOYSA-N
MW261.20 g/mol
LogP0.88
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate

[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate (PubChem CID 174284297) has the molecular formula C10H10F3N3O2 and a molecular weight of 261.20 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate
PubChem CID174284297
Molecular FormulaC10H10F3N3O2
Molecular Weight261.20 g/mol
Exact Mass261.07
IUPAC Name[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3N3O2/c11-10(12,13)6-1-3-7(4-2-6)18-8(17)5-16-9(14)15/h1-4H,5H2,(H4,14,15,16)
InChIKeyOGUHGCWIVAQHRE-UHFFFAOYSA-N
XLogP0.88
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 2-(diaminomethylideneamino)acetate
CID 174247627
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
[4-(trifluoromethyl)phenyl] 2-(1,2,3,6-tetrahydropyridin-5-yl)acetate
CID 117125660
quinolin-6-yl 2-(diaminomethylideneamino)acetate
CID 174221629
[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl] octanoate
CID 102169469
[4-(trifluoromethyl)phenyl] prop-2-ynoate
CID 87293499
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517
2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 23353620
2-[4-(trifluoromethyl)phenoxy]but-2-enoic acid
CID 154384674
2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
2-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxamide
CID 175967809

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate?
The IUPAC name of [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate (CID 174284297) is [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate?
The InChIKey is OGUHGCWIVAQHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O2/c11-10(12,13)6-1-3-7(4-2-6)18-8(17)5-16-9(14)15/h1-4H,5H2,(H4,14,15,16).
What are the key properties of [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate?
[4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate has a molecular weight of 261.20 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 174284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).