[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride

C11H13ClF3N3O3 — CID 22435440

IUPAC[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCOc1ccc(COC(=O)N=C(N)N)cc1C(F)(F)F.Cl
InChIInChI=1S/C11H12F3N3O3.ClH/c1-19-8-3-2-6(4-7(8)11(12,13)14)5-20-10(18)17-9(15)16;/h2-4H,5H2,1H3,(H4,15,16,17,18);1H
InChIKeyRMKIADKIUILBFL-UHFFFAOYSA-N
MW327.69 g/mol
LogP2.05
Rot. Bonds3

About [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride

[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride (PubChem CID 22435440) has the molecular formula C11H13ClF3N3O3 and a molecular weight of 327.69 g/mol. Its IUPAC name is [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride.

Molecular Properties

Compound Name[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
PubChem CID22435440
Molecular FormulaC11H13ClF3N3O3
Molecular Weight327.69 g/mol
Exact Mass327.06
IUPAC Name[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
SMILESCOc1ccc(COC(=O)N=C(N)N)cc1C(F)(F)F.Cl
InChIInChI=1S/C11H12F3N3O3.ClH/c1-19-8-3-2-6(4-7(8)11(12,13)14)5-20-10(18)17-9(15)16;/h2-4H,5H2,1H3,(H4,15,16,17,18);1H
InChIKeyRMKIADKIUILBFL-UHFFFAOYSA-N
XLogP2.05
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.69
LogP ≤ 52.05
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride?
The IUPAC name of [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride (CID 22435440) is [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride.
What is the SMILES notation for [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride?
The canonical SMILES for [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride is COc1ccc(COC(=O)N=C(N)N)cc1C(F)(F)F.Cl.
What is the InChIKey of [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride?
The InChIKey is RMKIADKIUILBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3.ClH/c1-19-8-3-2-6(4-7(8)11(12,13)14)5-20-10(18)17-9(15)16;/h2-4H,5H2,1H3,(H4,15,16,17,18);1H.
What are the key properties of [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride?
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride has a molecular weight of 327.69 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride is sourced from PubChem (CID 22435440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).