8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one

C18H22FN3O — CID 67320097

IUPAC8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one
SMILESCC(C)(C)C(=O)C(CCC=Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C18H22FN3O/c1-18(2,3)17(23)16(22-13-20-12-21-22)7-5-4-6-14-8-10-15(19)11-9-14/h4,6,8-13,16H,5,7H2,1-3H3
InChIKeyKEPMCDXJTDUGNQ-UHFFFAOYSA-N
MW315.39 g/mol
LogP4.07
Rot. Bonds6

About 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one

8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one (PubChem CID 67320097) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one
PubChem CID67320097
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one
SMILESCC(C)(C)C(=O)C(CCC=Cc1ccc(F)cc1)n1cncn1
InChIInChI=1S/C18H22FN3O/c1-18(2,3)17(23)16(22-13-20-12-21-22)7-5-4-6-14-8-10-15(19)11-9-14/h4,6,8-13,16H,5,7H2,1-3H3
InChIKeyKEPMCDXJTDUGNQ-UHFFFAOYSA-N
XLogP4.07
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one?
The IUPAC name of 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one (CID 67320097) is 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one.
What is the SMILES notation for 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one?
The canonical SMILES for 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one is CC(C)(C)C(=O)C(CCC=Cc1ccc(F)cc1)n1cncn1.
What is the InChIKey of 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one?
The InChIKey is KEPMCDXJTDUGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-18(2,3)17(23)16(22-13-20-12-21-22)7-5-4-6-14-8-10-15(19)11-9-14/h4,6,8-13,16H,5,7H2,1-3H3.
What are the key properties of 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one?
8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one has a molecular weight of 315.39 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one is sourced from PubChem (CID 67320097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).