1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene

C10H9F — CID 143576825

IUPAC1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene
SMILESC#CC1=CC(C)=CC=C(F)C1
InChIInChI=1S/C10H9F/c1-3-9-6-8(2)4-5-10(11)7-9/h1,4-6H,7H2,2H3
InChIKeyGWUCTIMQBDWRTL-UHFFFAOYSA-N
MW148.18 g/mol
LogP2.75
Rot. Bonds

About 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene

1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene (PubChem CID 143576825) has the molecular formula C10H9F and a molecular weight of 148.18 g/mol. Its IUPAC name is 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene
PubChem CID143576825
Molecular FormulaC10H9F
Molecular Weight148.18 g/mol
Exact Mass148.07
IUPAC Name1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene
SMILESC#CC1=CC(C)=CC=C(F)C1
InChIInChI=1S/C10H9F/c1-3-9-6-8(2)4-5-10(11)7-9/h1,4-6H,7H2,2H3
InChIKeyGWUCTIMQBDWRTL-UHFFFAOYSA-N
XLogP2.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 52.75
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

Cycloheptatrienylacetylide
CID 15203312
3-Ethyl-1-fluoro-5-methyl-7-methylidenecyclohepta-1,3,5-triene
CID 88221733
(3Z,5Z)-7-fluoro-4-methylhepta-3,5-dien-1-yne
CID 88254572
(Z)-4-(1-fluoroethenyl)hept-3-en-1-yne
CID 88892954
5-Fluoro-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176308
(3Z,7E)-7-ethyl-3-ethylidene-8-fluoro-2-methyldeca-1,7-dien-5-yne
CID 89246542
(4Z,6E)-4-ethynyl-7-fluoroocta-1,4,6-triene
CID 89419046
4-Fluoro-6-(fluoromethyl)octa-3,5-dien-1-yne
CID 90735152
2-Ethynyl-5-fluorocyclohexa-1,3-diene
CID 91217887
4-Fluoro-7-prop-1-en-2-ylcyclohepta-1,2,4,6-tetraene
CID 91274206
2-Fluoro-5-methylocta-1,3,5-trien-7-yne
CID 91507482
1-Ethynyl-4-fluorocyclohexa-1,3-diene
CID 123384925

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene (CID 143576825) is 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene is C#CC1=CC(C)=CC=C(F)C1.
What is the InChIKey of 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene?
The InChIKey is GWUCTIMQBDWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F/c1-3-9-6-8(2)4-5-10(11)7-9/h1,4-6H,7H2,2H3.
What are the key properties of 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene?
1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene has a molecular weight of 148.18 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-6-fluoro-3-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143576825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).