methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate

C12H13F3N4O2 — CID 143076024

IUPACmethyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate
SMILES[H]/N=C(\N=C(/N)CNC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O2/c1-21-11(20)18-6-9(16)19-10(17)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,18,20)(H3,16,17,19)
InChIKeyJJOUKAXOOCODLD-UHFFFAOYSA-N
MW302.26 g/mol
LogP1.74
Rot. Bonds3

About methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate

methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate (PubChem CID 143076024) has the molecular formula C12H13F3N4O2 and a molecular weight of 302.26 g/mol. Its IUPAC name is methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate
PubChem CID143076024
Molecular FormulaC12H13F3N4O2
Molecular Weight302.26 g/mol
Exact Mass302.10
IUPAC Namemethyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate
SMILES[H]/N=C(\N=C(/N)CNC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H13F3N4O2/c1-21-11(20)18-6-9(16)19-10(17)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,18,20)(H3,16,17,19)
InChIKeyJJOUKAXOOCODLD-UHFFFAOYSA-N
XLogP1.74
TPSA100.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate 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

N-(1-amino-2,2,2-trifluoroethylidene)-4-(trifluoromethyl)benzenecarboximidamide
CID 139135773
acetic acid;4-(trifluoromethyl)benzenecarboximidamide
CID 67344222
[(Z)-[1-amino-2-[4-(trifluoromethyl)phenyl]ethylidene]amino] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10643176
N-(1-aminoethylidene)-4-(trifluoromethyl)benzamide
CID 142003582
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
[(Z)-[amino-[4-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]amino] acetate
CID 59533943
2-[4-(trifluoromethyl)phenyl]ethanimidamide
CID 5014974
(4-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 16578596
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7505912
methyl 4-[[2-[[4-(trifluoromethyl)benzoyl]amino]acetyl]amino]benzoate
CID 9413553
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
tert-butyl N-[[4-(trifluoromethyl)benzoyl]amino]carbamate
CID 11449558

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate?
The IUPAC name of methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate (CID 143076024) is methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate.
What is the SMILES notation for methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate?
The canonical SMILES for methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate is [H]/N=C(\N=C(/N)CNC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate?
The InChIKey is JJOUKAXOOCODLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O2/c1-21-11(20)18-6-9(16)19-10(17)7-2-4-8(5-3-7)12(13,14)15/h2-5H,6H2,1H3,(H,18,20)(H3,16,17,19).
What are the key properties of methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate?
methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate has a molecular weight of 302.26 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-amino-2-[4-(trifluoromethyl)benzenecarboximidoyl]iminoethyl]carbamate is sourced from PubChem (CID 143076024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).