N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine

C9H12FN — CID 167163288

IUPACN-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)/C(F)=C\CC
InChIInChI=1S/C9H12FN/c1-4-6-9(10)8(3)11-7-5-2/h5-7H,2-4H2,1H3/b9-6+,11-7+
InChIKeyAYGUUYSIACTSFM-QHAIXMIYSA-N
MW153.20 g/mol
LogP3.02
Rot. Bonds4

About N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine

N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine (PubChem CID 167163288) has the molecular formula C9H12FN and a molecular weight of 153.20 g/mol. Its IUPAC name is N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine
PubChem CID167163288
Molecular FormulaC9H12FN
Molecular Weight153.20 g/mol
Exact Mass153.10
IUPAC NameN-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)/C(F)=C\CC
InChIInChI=1S/C9H12FN/c1-4-6-9(10)8(3)11-7-5-2/h5-7H,2-4H2,1H3/b9-6+,11-7+
InChIKeyAYGUUYSIACTSFM-QHAIXMIYSA-N
XLogP3.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.20
LogP ≤ 53.02
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-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine?
The IUPAC name of N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine (CID 167163288) is N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine is C=C/C=N/C(=C)/C(F)=C\CC.
What is the InChIKey of N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine?
The InChIKey is AYGUUYSIACTSFM-QHAIXMIYSA-N. The full InChI is InChI=1S/C9H12FN/c1-4-6-9(10)8(3)11-7-5-2/h5-7H,2-4H2,1H3/b9-6+,11-7+.
What are the key properties of N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine?
N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine has a molecular weight of 153.20 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-fluorohexa-1,3-dien-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 167163288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).