3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole

C10H9FN2O — CID 167046826

IUPAC3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole
SMILESFCC1=CC=CC(c2ncon2)C=C1
InChIInChI=1S/C10H9FN2O/c11-6-8-2-1-3-9(5-4-8)10-12-7-14-13-10/h1-5,7,9H,6H2
InChIKeyJCMHXHSEDRWSCW-UHFFFAOYSA-N
MW192.19 g/mol
LogP2.18
Rot. Bonds2

About 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole

3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole (PubChem CID 167046826) has the molecular formula C10H9FN2O and a molecular weight of 192.19 g/mol. Its IUPAC name is 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole
PubChem CID167046826
Molecular FormulaC10H9FN2O
Molecular Weight192.19 g/mol
Exact Mass192.07
IUPAC Name3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole
SMILESFCC1=CC=CC(c2ncon2)C=C1
InChIInChI=1S/C10H9FN2O/c11-6-8-2-1-3-9(5-4-8)10-12-7-14-13-10/h1-5,7,9H,6H2
InChIKeyJCMHXHSEDRWSCW-UHFFFAOYSA-N
XLogP2.18
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole (CID 167046826) is 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole is FCC1=CC=CC(c2ncon2)C=C1.
What is the InChIKey of 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole?
The InChIKey is JCMHXHSEDRWSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O/c11-6-8-2-1-3-9(5-4-8)10-12-7-14-13-10/h1-5,7,9H,6H2.
What are the key properties of 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole?
3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole has a molecular weight of 192.19 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethyl)cyclohepta-2,4,6-trien-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167046826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).