4-fluoro-1-methylcyclohepta-1,3-dien-5-yne

C8H7F — CID 142190386

IUPAC4-fluoro-1-methylcyclohepta-1,3-dien-5-yne
SMILESCC1=CC=C(F)C#CC1
InChIInChI=1S/C8H7F/c1-7-3-2-4-8(9)6-5-7/h5-6H,3H2,1H3
InChIKeyOMXUJWMDBHRNEV-UHFFFAOYSA-N
MW122.14 g/mol
LogP2.19
Rot. Bonds

About 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne

4-fluoro-1-methylcyclohepta-1,3-dien-5-yne (PubChem CID 142190386) has the molecular formula C8H7F and a molecular weight of 122.14 g/mol. Its IUPAC name is 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne.

Molecular Properties

Compound Name4-fluoro-1-methylcyclohepta-1,3-dien-5-yne
PubChem CID142190386
Molecular FormulaC8H7F
Molecular Weight122.14 g/mol
Exact Mass122.05
IUPAC Name4-fluoro-1-methylcyclohepta-1,3-dien-5-yne
SMILESCC1=CC=C(F)C#CC1
InChIInChI=1S/C8H7F/c1-7-3-2-4-8(9)6-5-7/h5-6H,3H2,1H3
InChIKeyOMXUJWMDBHRNEV-UHFFFAOYSA-N
XLogP2.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.14
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(5E)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 13757540
(5Z)-8-fluoro-2,5-dimethylocta-1,5-dien-3-yne
CID 134992749
4-Fluoro-6-methylcyclohepta-1,2,4,6-tetraene
CID 88221288
3-Fluoro-2,5-dimethylcyclohepta-1,3,5-triene
CID 91222476
4-Fluoro-5-methylcyclohepta-1,2,4,6-tetraene
CID 117880642
7,7-Dimethyl-2-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
CID 121460329
3-Ethynyl-2-fluorohexa-2,4-diene
CID 123649970
5-Fluoro-1-methylcyclohepta-1,2,4,6-tetraene
CID 123683301
(7R)-7-methyl-4-(trifluoromethyl)cyclohepta-1,3-dien-5-yne
CID 126633257
(3E,5Z)-3-ethynyl-2-(fluoromethyl)hepta-1,3,5-triene
CID 129131780
4-(Fluoromethyl)-3,7-dimethylcyclohepta-1,3-dien-5-yne
CID 131994450
5-Fluoro-2,3-dimethylcyclohepta-1,3,5-triene
CID 134365600

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne?
The IUPAC name of 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne (CID 142190386) is 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne.
What is the SMILES notation for 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne?
The canonical SMILES for 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne is CC1=CC=C(F)C#CC1.
What is the InChIKey of 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne?
The InChIKey is OMXUJWMDBHRNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F/c1-7-3-2-4-8(9)6-5-7/h5-6H,3H2,1H3.
What are the key properties of 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne?
4-fluoro-1-methylcyclohepta-1,3-dien-5-yne has a molecular weight of 122.14 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-methylcyclohepta-1,3-dien-5-yne is sourced from PubChem (CID 142190386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).