1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine

C13H14FN — CID 144796412

IUPAC1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
SMILESC=C/C(=N\C=C/C)C1=CC=C(F)CC=C1
InChIInChI=1S/C13H14FN/c1-3-10-15-13(4-2)11-6-5-7-12(14)9-8-11/h3-6,8-10H,2,7H2,1H3/b10-3-,15-13+
InChIKeyXMZNGROSJVVVTJ-DPGOPEAOSA-N
MW203.26 g/mol
LogP3.89
Rot. Bonds3

About 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine

1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine (PubChem CID 144796412) has the molecular formula C13H14FN and a molecular weight of 203.26 g/mol. Its IUPAC name is 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine.

Molecular Properties

Compound Name1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
PubChem CID144796412
Molecular FormulaC13H14FN
Molecular Weight203.26 g/mol
Exact Mass203.11
IUPAC Name1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
SMILESC=C/C(=N\C=C/C)C1=CC=C(F)CC=C1
InChIInChI=1S/C13H14FN/c1-3-10-15-13(4-2)11-6-5-7-12(14)9-8-11/h3-6,8-10H,2,7H2,1H3/b10-3-,15-13+
InChIKeyXMZNGROSJVVVTJ-DPGOPEAOSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-difluorocyclohepta-1,3,5-triene
CID 143120716
1-(2-methylcyclopenta-1,4-dien-1-yl)-N-[(Z)-prop-1-enyl]ethanimine
CID 144586453
3-N,4-N-bis[(Z)-prop-1-enyl]hexa-1,5-diene-3,4-diimine
CID 146342540
1-[3-[C-ethenyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-6-fluoroquinolin-2-yl]ethanamine
CID 134446011
ethane;1,1,1-trifluoro-N-[(Z)-prop-1-enyl]but-3-en-2-imine
CID 145149506
N,2-dimethylidene-N'-[(Z)-prop-1-enyl]but-3-enimidamide
CID 155705669
1-([1]benzofuro[3,2-b]pyridin-6-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 138698707
ethane;3-[(Z)-prop-1-enyl]iminopent-4-enal
CID 170724337
(2E)-1-[4-(3-hydroxypropoxy)cyclohepta-1,3,6-trien-1-yl]-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-one
CID 134268255
1-[4-[(3E)-hexa-1,3-dien-3-yl]-3H-pyrrol-2-yl]-N-[(Z)-prop-1-enyl]ethanimine
CID 143757034
1,1,1-trifluoro-N-[(Z)-prop-1-enyl]propan-2-imine
CID 143380031
N-[(4-fluoro-7-methylcyclohepta-1,4,6-trien-1-yl)methyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]formamide
CID 167034519

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The IUPAC name of 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine (CID 144796412) is 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine.
What is the SMILES notation for 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The canonical SMILES for 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine is C=C/C(=N\C=C/C)C1=CC=C(F)CC=C1.
What is the InChIKey of 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
The InChIKey is XMZNGROSJVVVTJ-DPGOPEAOSA-N. The full InChI is InChI=1S/C13H14FN/c1-3-10-15-13(4-2)11-6-5-7-12(14)9-8-11/h3-6,8-10H,2,7H2,1H3/b10-3-,15-13+.
What are the key properties of 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine?
1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine has a molecular weight of 203.26 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorocyclohepta-1,3,6-trien-1-yl)-N-[(Z)-prop-1-enyl]prop-2-en-1-imine is sourced from PubChem (CID 144796412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).