7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine

C9H11FN2 — CID 123675010

IUPAC7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine
SMILES[H]/N=C1/C=CC(/C=C/C)N=C(F)C1
InChIInChI=1S/C9H11FN2/c1-2-3-8-5-4-7(11)6-9(10)12-8/h2-5,8,11H,6H2,1H3/b3-2+,11-7-
InChIKeyVUPADXUEIQXUQA-ICVSQMLFSA-N
MW166.20 g/mol
LogP2.28
Rot. Bonds1

About 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine

7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine (PubChem CID 123675010) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine.

Molecular Properties

Compound Name7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine
PubChem CID123675010
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine
SMILES[H]/N=C1/C=CC(/C=C/C)N=C(F)C1
InChIInChI=1S/C9H11FN2/c1-2-3-8-5-4-7(11)6-9(10)12-8/h2-5,8,11H,6H2,1H3/b3-2+,11-7-
InChIKeyVUPADXUEIQXUQA-ICVSQMLFSA-N
XLogP2.28
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(2-fluoroethyl)-2-methyl-2,3-dihydropyridine
CID 67991646
7-Fluoro-2,3-dihydroazepin-6-imine
CID 123993900
(Z)-2-ethylimino-5-fluorohex-3-en-1-amine
CID 143075712
4-imino-N,N-dimethylcyclohepta-2,5-dien-1-amine
CID 123439029
(5Z)-4-N-methylhepta-1,5-diene-3,4-diimine
CID 142810802
(Z)-3-N-methylhept-4-ene-2,3-diimine
CID 144892244
(Z,2R)-3-methyliminohept-4-en-2-amine
CID 145190461
ethane;(Z)-3-methyliminohex-4-en-2-amine
CID 153583310
1-N-methylcyclohepta-3,6-diene-1,2-diimine
CID 155476739
2-N-propan-2-ylcyclohexa-3,5-diene-1,2-diimine
CID 164107198
1-N,2-N-di(propan-2-yl)cyclohepta-3,6-diene-1,2-diimine
CID 101002727
(2Z,6Z)-5-N-methylocta-2,6-diene-4,5-diimine
CID 141989002

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine?
The IUPAC name of 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine (CID 123675010) is 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine.
What is the SMILES notation for 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine?
The canonical SMILES for 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine is [H]/N=C1/C=CC(/C=C/C)N=C(F)C1.
What is the InChIKey of 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine?
The InChIKey is VUPADXUEIQXUQA-ICVSQMLFSA-N. The full InChI is InChI=1S/C9H11FN2/c1-2-3-8-5-4-7(11)6-9(10)12-8/h2-5,8,11H,6H2,1H3/b3-2+,11-7-.
What are the key properties of 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine?
7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine has a molecular weight of 166.20 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(E)-prop-1-enyl]-2,6-dihydroazepin-5-imine is sourced from PubChem (CID 123675010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).