3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine

C13H17FN2 — CID 161485931

IUPAC3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine
SMILESCC(C)(C)/N=C(\C=CN)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2/c1-13(2,3)16-12(8-9-15)10-4-6-11(14)7-5-10/h4-9H,15H2,1-3H3/b9-8?,16-12+
InChIKeyJKPSZNFFSPJIMK-KEJXGJGSSA-N
MW220.29 g/mol
LogP2.89
Rot. Bonds2

About 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine

3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine (PubChem CID 161485931) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine.

Molecular Properties

Compound Name3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine
PubChem CID161485931
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine
SMILESCC(C)(C)/N=C(\C=CN)c1ccc(F)cc1
InChIInChI=1S/C13H17FN2/c1-13(2,3)16-12(8-9-15)10-4-6-11(14)7-5-10/h4-9H,15H2,1-3H3/b9-8?,16-12+
InChIKeyJKPSZNFFSPJIMK-KEJXGJGSSA-N
XLogP2.89
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine?
The IUPAC name of 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine (CID 161485931) is 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine.
What is the SMILES notation for 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine?
The canonical SMILES for 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine is CC(C)(C)/N=C(\C=CN)c1ccc(F)cc1.
What is the InChIKey of 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine?
The InChIKey is JKPSZNFFSPJIMK-KEJXGJGSSA-N. The full InChI is InChI=1S/C13H17FN2/c1-13(2,3)16-12(8-9-15)10-4-6-11(14)7-5-10/h4-9H,15H2,1-3H3/b9-8?,16-12+.
What are the key properties of 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine?
3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine has a molecular weight of 220.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimino-3-(4-fluorophenyl)prop-1-en-1-amine is sourced from PubChem (CID 161485931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).