tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate

C13H16F3N3O2 — CID 57366785

IUPACtert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-18-10(17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3,(H2,17,18)(H,19,20)
InChIKeyDNTFVIXVRSCBAS-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate

tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate (PubChem CID 57366785) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
PubChem CID57366785
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Nametert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-18-10(17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3,(H2,17,18)(H,19,20)
InChIKeyDNTFVIXVRSCBAS-UHFFFAOYSA-N
XLogP2.85
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.85
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
CID 57364795
tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 57363286
N'-methyl-3-(trifluoromethyl)benzenecarboximidamide
CID 63181749
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzamide
CID 82725291
N'-(ethenylamino)-3-(trifluoromethyl)benzenecarboximidamide
CID 172946963
N'-hydroxy-3-(trifluoromethyl)benzenecarboximidamide
CID 609330
tert-butyl N-[1-(3-bromophenyl)ethylideneamino]carbamate
CID 4239815
2-oxo-2-[3-(trifluoromethyl)phenyl]acetamide
CID 116996899
tert-butyl 3-[3-(trifluoromethyl)phenyl]propanoate
CID 157381278
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate (CID 57366785) is tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate is CC(C)(C)OC(=O)NN=C(N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate?
The InChIKey is DNTFVIXVRSCBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-12(2,3)21-11(20)19-18-10(17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3,(H2,17,18)(H,19,20).
What are the key properties of tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate?
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate has a molecular weight of 303.28 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate is sourced from PubChem (CID 57366785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).