2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene

C12H13F — CID 143345877

IUPAC2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene
SMILESCC#CC1C=C(F)C=CC(CC)=C1
InChIInChI=1S/C12H13F/c1-3-5-11-8-10(4-2)6-7-12(13)9-11/h6-9,11H,4H2,1-2H3
InChIKeySFURQAIKZKAMOA-UHFFFAOYSA-N
MW176.23 g/mol
LogP3.39
Rot. Bonds1

About 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene

2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene (PubChem CID 143345877) has the molecular formula C12H13F and a molecular weight of 176.23 g/mol. Its IUPAC name is 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene
PubChem CID143345877
Molecular FormulaC12H13F
Molecular Weight176.23 g/mol
Exact Mass176.10
IUPAC Name2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene
SMILESCC#CC1C=C(F)C=CC(CC)=C1
InChIInChI=1S/C12H13F/c1-3-5-11-8-10(4-2)6-7-12(13)9-11/h6-9,11H,4H2,1-2H3
InChIKeySFURQAIKZKAMOA-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.23
LogP ≤ 53.39
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
1-Ethyl-2-fluorocyclohepta-1,3,5-triene
CID 68217570
2-Ethyl-3-fluoro-7-methylcyclohepta-1,3,5-triene
CID 70337297
(3Z,5Z)-7-fluoro-4-methylhepta-3,5-dien-1-yne
CID 88254572
(Z)-1-fluoro-3-methylhept-5-en-1-yne
CID 88582760
(1E,3Z,5E)-1-fluoro-5-propan-2-ylhepta-1,3,5-triene
CID 88915477
5-Fluoro-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176308
5-(Fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene
CID 89176325
2-Prop-1-ynyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 89176404
5-(1-Fluoroethyl)-2-prop-1-ynylcyclohexa-1,3-diene
CID 89177372
2-Prop-1-ynyl-6-(trifluoromethyl)cyclohexa-1,3-diene
CID 89208802
(3Z,7E)-7-ethyl-3-ethylidene-8-fluoro-2-methyldeca-1,7-dien-5-yne
CID 89246542

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene?
The IUPAC name of 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene (CID 143345877) is 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene is CC#CC1C=C(F)C=CC(CC)=C1.
What is the InChIKey of 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene?
The InChIKey is SFURQAIKZKAMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F/c1-3-5-11-8-10(4-2)6-7-12(13)9-11/h6-9,11H,4H2,1-2H3.
What are the key properties of 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene?
2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene has a molecular weight of 176.23 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-fluoro-7-prop-1-ynylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143345877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).