tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate

C15H20F3N3O2 — CID 140870852

IUPACtert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate
SMILESCC(CNc1ccc(C(F)(F)F)cc1)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O2/c1-10(20-21-13(22)23-14(2,3)4)9-19-12-7-5-11(6-8-12)15(16,17)18/h5-8,19H,9H2,1-4H3,(H,21,22)
InChIKeyCKJXJVDLNSPVEJ-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate

tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate (PubChem CID 140870852) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate
PubChem CID140870852
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nametert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate
SMILESCC(CNc1ccc(C(F)(F)F)cc1)=NNC(=O)OC(C)(C)C
InChIInChI=1S/C15H20F3N3O2/c1-10(20-21-13(22)23-14(2,3)4)9-19-12-7-5-11(6-8-12)15(16,17)18/h5-8,19H,9H2,1-4H3,(H,21,22)
InChIKeyCKJXJVDLNSPVEJ-UHFFFAOYSA-N
XLogP4.02
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate (CID 140870852) is tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate is CC(CNc1ccc(C(F)(F)F)cc1)=NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate?
The InChIKey is CKJXJVDLNSPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c1-10(20-21-13(22)23-14(2,3)4)9-19-12-7-5-11(6-8-12)15(16,17)18/h5-8,19H,9H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate?
tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate has a molecular weight of 331.34 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(trifluoromethyl)anilino]propan-2-ylideneamino]carbamate is sourced from PubChem (CID 140870852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).