5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene

C10H11F — CID 89176325

IUPAC5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(CF)C=C1
InChIInChI=1S/C10H11F/c1-2-3-9-4-6-10(8-11)7-5-9/h4-6,10H,7-8H2,1H3
InChIKeyLRBBXLOOQBHQEZ-UHFFFAOYSA-N
MW150.20 g/mol
LogP2.48
Rot. Bonds1

About 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene

5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene (PubChem CID 89176325) has the molecular formula C10H11F and a molecular weight of 150.20 g/mol. Its IUPAC name is 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene
PubChem CID89176325
Molecular FormulaC10H11F
Molecular Weight150.20 g/mol
Exact Mass150.08
IUPAC Name5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene
SMILESCC#CC1=CCC(CF)C=C1
InChIInChI=1S/C10H11F/c1-2-3-9-4-6-10(8-11)7-5-9/h4-6,10H,7-8H2,1H3
InChIKeyLRBBXLOOQBHQEZ-UHFFFAOYSA-N
XLogP2.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The IUPAC name of 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene (CID 89176325) is 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene.
What is the SMILES notation for 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The canonical SMILES for 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene is CC#CC1=CCC(CF)C=C1.
What is the InChIKey of 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
The InChIKey is LRBBXLOOQBHQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F/c1-2-3-9-4-6-10(8-11)7-5-9/h4-6,10H,7-8H2,1H3.
What are the key properties of 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene?
5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene has a molecular weight of 150.20 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(fluoromethyl)-2-prop-1-ynylcyclohexa-1,3-diene is sourced from PubChem (CID 89176325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).