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

C11H18FN — CID 174202912

IUPACN-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
SMILESCC/C=C/C(F)=C\N=C(/C)C(C)C
InChIInChI=1S/C11H18FN/c1-5-6-7-11(12)8-13-10(4)9(2)3/h6-9H,5H2,1-4H3/b7-6+,11-8+,13-10+
InChIKeyUPWOZYAGKVECMT-YKLKMJEOSA-N
MW183.27 g/mol
LogP3.88
Rot. Bonds4

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

N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine (PubChem CID 174202912) has the molecular formula C11H18FN and a molecular weight of 183.27 g/mol. Its IUPAC name is N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine.

Molecular Properties

Compound NameN-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
PubChem CID174202912
Molecular FormulaC11H18FN
Molecular Weight183.27 g/mol
Exact Mass183.14
IUPAC NameN-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine
SMILESCC/C=C/C(F)=C\N=C(/C)C(C)C
InChIInChI=1S/C11H18FN/c1-5-6-7-11(12)8-13-10(4)9(2)3/h6-9H,5H2,1-4H3/b7-6+,11-8+,13-10+
InChIKeyUPWOZYAGKVECMT-YKLKMJEOSA-N
XLogP3.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 53.88
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,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine?
The IUPAC name of N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine (CID 174202912) is N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine.
What is the SMILES notation for N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine?
The canonical SMILES for N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine is CC/C=C/C(F)=C\N=C(/C)C(C)C.
What is the InChIKey of N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine?
The InChIKey is UPWOZYAGKVECMT-YKLKMJEOSA-N. The full InChI is InChI=1S/C11H18FN/c1-5-6-7-11(12)8-13-10(4)9(2)3/h6-9H,5H2,1-4H3/b7-6+,11-8+,13-10+.
What are the key properties of N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine?
N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine has a molecular weight of 183.27 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-2-fluorohexa-1,3-dienyl]-3-methylbutan-2-imine is sourced from PubChem (CID 174202912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).