N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine

C13H16F3N — CID 134342924

IUPACN-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine
SMILESCC(C)=N/C(C)=C(\C)C1=C(F)C=C(F)CC1F
InChIInChI=1S/C13H16F3N/c1-7(2)17-9(4)8(3)13-11(15)5-10(14)6-12(13)16/h5,12H,6H2,1-4H3/b9-8+
InChIKeyOCQOBQXKCQPSFX-CMDGGOBGSA-N
MW243.27 g/mol
LogP4.58
Rot. Bonds2

About N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine

N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine (PubChem CID 134342924) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine
PubChem CID134342924
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC NameN-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine
SMILESCC(C)=N/C(C)=C(\C)C1=C(F)C=C(F)CC1F
InChIInChI=1S/C13H16F3N/c1-7(2)17-9(4)8(3)13-11(15)5-10(14)6-12(13)16/h5,12H,6H2,1-4H3/b9-8+
InChIKeyOCQOBQXKCQPSFX-CMDGGOBGSA-N
XLogP4.58
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine?
The IUPAC name of N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine (CID 134342924) is N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine.
What is the SMILES notation for N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine?
The canonical SMILES for N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine is CC(C)=N/C(C)=C(\C)C1=C(F)C=C(F)CC1F.
What is the InChIKey of N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine?
The InChIKey is OCQOBQXKCQPSFX-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16F3N/c1-7(2)17-9(4)8(3)13-11(15)5-10(14)6-12(13)16/h5,12H,6H2,1-4H3/b9-8+.
What are the key properties of N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine?
N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine has a molecular weight of 243.27 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)but-2-en-2-yl]propan-2-imine is sourced from PubChem (CID 134342924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).