N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine

C9H14FN — CID 170732083

IUPACN-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine
SMILESC=C/C(F)=C\N=C(/C)C(C)C
InChIInChI=1S/C9H14FN/c1-5-9(10)6-11-8(4)7(2)3/h5-7H,1H2,2-4H3/b9-6+,11-8+
InChIKeyUMRQPFMYTKCPQA-DNLSTQPZSA-N
MW155.22 g/mol
LogP3.10
Rot. Bonds3

About N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine

N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine (PubChem CID 170732083) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine
PubChem CID170732083
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC NameN-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine
SMILESC=C/C(F)=C\N=C(/C)C(C)C
InChIInChI=1S/C9H14FN/c1-5-9(10)6-11-8(4)7(2)3/h5-7H,1H2,2-4H3/b9-6+,11-8+
InChIKeyUMRQPFMYTKCPQA-DNLSTQPZSA-N
XLogP3.10
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylpentan-2-imine
CID 123854276
N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine
CID 138751979
N-[(1E)-2-fluorobuta-1,3-dienyl]propan-2-imine
CID 144406111
3-fluoro-3-methyl-N-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]butan-2-imine
CID 156394922
N-[(1Z)-buta-1,3-dienyl]-3-fluorobutan-2-imine
CID 142996717
(2S)-N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]-2,3-dimethylbutan-1-imine
CID 144060417
N-[(1Z)-buta-1,3-dienyl]-3,3-difluorobutan-2-imine
CID 144158061
N-[(1E)-2-fluorobuta-1,3-dienyl]pentan-2-imine
CID 168972303
N-[(E)-2-fluorobut-1-enyl]-3-methylbutan-2-imine
CID 170732055
N-[(1E)-2-fluorobuta-1,3-dienyl]butan-2-imine
CID 171644040
N-[(1E)-2-bromobuta-1,3-dienyl]-3-methylbutan-2-imine
CID 89255250
3-methyl-N-[(Z)-prop-1-enyl]butan-2-imine
CID 89688931

Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine?
The IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine (CID 170732083) is N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine.
What is the SMILES notation for N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine?
The canonical SMILES for N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine is C=C/C(F)=C\N=C(/C)C(C)C.
What is the InChIKey of N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine?
The InChIKey is UMRQPFMYTKCPQA-DNLSTQPZSA-N. The full InChI is InChI=1S/C9H14FN/c1-5-9(10)6-11-8(4)7(2)3/h5-7H,1H2,2-4H3/b9-6+,11-8+.
What are the key properties of N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine?
N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine has a molecular weight of 155.22 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-fluorobuta-1,3-dienyl]-3-methylbutan-2-imine is sourced from PubChem (CID 170732083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).