7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine

C11H12FN — CID 143224007

IUPAC7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine
SMILESC=C/C=C\C1=NC(C)=C(F)CC=C1
InChIInChI=1S/C11H12FN/c1-3-4-6-10-7-5-8-11(12)9(2)13-10/h3-7H,1,8H2,2H3/b6-4-
InChIKeyRMDFAEWSIGIIIY-XQRVVYSFSA-N
MW177.22 g/mol
LogP3.33
Rot. Bonds2

About 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine

7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine (PubChem CID 143224007) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine
PubChem CID143224007
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine
SMILESC=C/C=C\C1=NC(C)=C(F)CC=C1
InChIInChI=1S/C11H12FN/c1-3-4-6-10-7-5-8-11(12)9(2)13-10/h3-7H,1,8H2,2H3/b6-4-
InChIKeyRMDFAEWSIGIIIY-XQRVVYSFSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-3H-azepine
CID 21672375
1-Fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene
CID 91217586
4-fluoro-N-methylcyclohepta-2,6-dien-1-imine
CID 91613012
(E)-3-fluoro-N-prop-1-en-2-ylpent-3-en-2-imine
CID 117805296
4-fluoro-7-methyl-2H-azepine
CID 131982638
(Z)-N-(3,3,3-trifluoroprop-1-en-2-yl)pent-3-en-2-imine
CID 131996217
(Z)-N-[(E)-1,1,1-trifluoropent-2-en-2-yl]pent-3-en-2-imine
CID 134219972
(Z)-N-[(Z)-but-2-en-2-yl]-1,1,1-trifluoropent-3-en-2-imine
CID 135140839
(3Z,5E)-1,1,1-trifluoro-N-methylhepta-3,5-dien-2-imine
CID 142438463
2-ethyl-7-fluoro-4H-azepine
CID 144144805
2-Fluoro-2,7-dimethylazepine
CID 144270478
(3Z,5E)-5-fluoro-N-[(Z)-prop-1-enyl]hepta-3,5-dien-2-imine
CID 144296874

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine (CID 143224007) is 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine is C=C/C=C\C1=NC(C)=C(F)CC=C1.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine?
The InChIKey is RMDFAEWSIGIIIY-XQRVVYSFSA-N. The full InChI is InChI=1S/C11H12FN/c1-3-4-6-10-7-5-8-11(12)9(2)13-10/h3-7H,1,8H2,2H3/b6-4-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine?
7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine has a molecular weight of 177.22 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-3-fluoro-2-methyl-4H-azepine is sourced from PubChem (CID 143224007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).