methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate

C14H13FO2 — CID 154225962

IUPACmethyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(c2ccccc2)C1
InChIInChI=1S/C14H13FO2/c1-17-13(16)11-6-5-9-14(15,10-11)12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyBVJSUGWAUGIKBX-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.91
Rot. Bonds2

About methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate

methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate (PubChem CID 154225962) has the molecular formula C14H13FO2 and a molecular weight of 232.25 g/mol. Its IUPAC name is methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
PubChem CID154225962
Molecular FormulaC14H13FO2
Molecular Weight232.25 g/mol
Exact Mass232.09
IUPAC Namemethyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate
SMILESCOC(=O)C1=CC=CC(F)(c2ccccc2)C1
InChIInChI=1S/C14H13FO2/c1-17-13(16)11-6-5-9-14(15,10-11)12-7-3-2-4-8-12/h2-9H,10H2,1H3
InChIKeyBVJSUGWAUGIKBX-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate (CID 154225962) is methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate is COC(=O)C1=CC=CC(F)(c2ccccc2)C1.
What is the InChIKey of methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate?
The InChIKey is BVJSUGWAUGIKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FO2/c1-17-13(16)11-6-5-9-14(15,10-11)12-7-3-2-4-8-12/h2-9H,10H2,1H3.
What are the key properties of methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate?
methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate has a molecular weight of 232.25 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-5-phenylcyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 154225962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).