N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine

C13H22F3N — CID 134219914

IUPACN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine
SMILESC/C=C(\N=C(/C)CCCCCCC)C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-4-6-7-8-9-10-11(3)17-12(5-2)13(14,15)16/h5H,4,6-10H2,1-3H3/b12-5-,17-11+
InChIKeyQMUDAFRBPSRUMD-ONUULILRSA-N
MW249.32 g/mol
LogP5.27
Rot. Bonds7

About N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine

N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine (PubChem CID 134219914) has the molecular formula C13H22F3N and a molecular weight of 249.32 g/mol. Its IUPAC name is N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine.

Molecular Properties

Compound NameN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine
PubChem CID134219914
Molecular FormulaC13H22F3N
Molecular Weight249.32 g/mol
Exact Mass249.17
IUPAC NameN-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine
SMILESC/C=C(\N=C(/C)CCCCCCC)C(F)(F)F
InChIInChI=1S/C13H22F3N/c1-4-6-7-8-9-10-11(3)17-12(5-2)13(14,15)16/h5H,4,6-10H2,1-3H3/b12-5-,17-11+
InChIKeyQMUDAFRBPSRUMD-ONUULILRSA-N
XLogP5.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.32
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine?
The IUPAC name of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine (CID 134219914) is N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine.
What is the SMILES notation for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine?
The canonical SMILES for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine is C/C=C(\N=C(/C)CCCCCCC)C(F)(F)F.
What is the InChIKey of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine?
The InChIKey is QMUDAFRBPSRUMD-ONUULILRSA-N. The full InChI is InChI=1S/C13H22F3N/c1-4-6-7-8-9-10-11(3)17-12(5-2)13(14,15)16/h5H,4,6-10H2,1-3H3/b12-5-,17-11+.
What are the key properties of N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine?
N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine has a molecular weight of 249.32 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1,1,1-trifluorobut-2-en-2-yl]nonan-2-imine is sourced from PubChem (CID 134219914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).