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

C10H16FN — CID 138751979

IUPACN-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine
SMILESC=C/C(F)=C\N=C(/C)C(C)(C)C
InChIInChI=1S/C10H16FN/c1-6-9(11)7-12-8(2)10(3,4)5/h6-7H,1H2,2-5H3/b9-7+,12-8+
InChIKeyIICWJNGOMLHGKX-BRVZEXMBSA-N
MW169.24 g/mol
LogP3.49
Rot. Bonds2

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

N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine (PubChem CID 138751979) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine.

Molecular Properties

Compound NameN-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine
PubChem CID138751979
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC NameN-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine
SMILESC=C/C(F)=C\N=C(/C)C(C)(C)C
InChIInChI=1S/C10H16FN/c1-6-9(11)7-12-8(2)10(3,4)5/h6-7H,1H2,2-5H3/b9-7+,12-8+
InChIKeyIICWJNGOMLHGKX-BRVZEXMBSA-N
XLogP3.49
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 53.49
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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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine?
The IUPAC name of N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine (CID 138751979) is N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine.
What is the SMILES notation for N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine?
The canonical SMILES for N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine is C=C/C(F)=C\N=C(/C)C(C)(C)C.
What is the InChIKey of N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine?
The InChIKey is IICWJNGOMLHGKX-BRVZEXMBSA-N. The full InChI is InChI=1S/C10H16FN/c1-6-9(11)7-12-8(2)10(3,4)5/h6-7H,1H2,2-5H3/b9-7+,12-8+.
What are the key properties of N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine?
N-[(1E)-2-fluorobuta-1,3-dienyl]-3,3-dimethylbutan-2-imine has a molecular weight of 169.24 g/mol, XLogP of 3.49, 2 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]-3,3-dimethylbutan-2-imine is sourced from PubChem (CID 138751979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).