tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate

C15H19F3N2O2 — CID 2795748

IUPACtert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1-3H3,(H,20,21)/b19-10+
InChIKeyMLBITFBRYDRESF-VXLYETTFSA-N
MW316.32 g/mol
LogP3.65
Rot. Bonds4

About tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate

tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate (PubChem CID 2795748) has the molecular formula C15H19F3N2O2 and a molecular weight of 316.32 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate
PubChem CID2795748
Molecular FormulaC15H19F3N2O2
Molecular Weight316.32 g/mol
Exact Mass316.14
IUPAC Nametert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC/N=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1-3H3,(H,20,21)/b19-10+
InChIKeyMLBITFBRYDRESF-VXLYETTFSA-N
XLogP3.65
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate (CID 2795748) is tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC/N=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate?
The InChIKey is MLBITFBRYDRESF-VXLYETTFSA-N. The full InChI is InChI=1S/C15H19F3N2O2/c1-14(2,3)22-13(21)20-9-8-19-10-11-4-6-12(7-5-11)15(16,17)18/h4-7,10H,8-9H2,1-3H3,(H,20,21)/b19-10+.
What are the key properties of tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate?
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate has a molecular weight of 316.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylideneamino]ethyl]carbamate is sourced from PubChem (CID 2795748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).