1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete

C12H16FN3O — CID 118508651

IUPAC1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete
SMILESCOc1ccc(-n2cn[nH]2)c(CC(C)C)c1F
InChIInChI=1S/C12H16FN3O/c1-8(2)6-9-10(16-7-14-15-16)4-5-11(17-3)12(9)13/h4-5,7-8,15H,6H2,1-3H3
InChIKeyYJHFILDADRSQNY-UHFFFAOYSA-N
MW237.28 g/mol
LogP2.55
Rot. Bonds4

About 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete

1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete (PubChem CID 118508651) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete.

Molecular Properties

Compound Name1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete
PubChem CID118508651
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete
SMILESCOc1ccc(-n2cn[nH]2)c(CC(C)C)c1F
InChIInChI=1S/C12H16FN3O/c1-8(2)6-9-10(16-7-14-15-16)4-5-11(17-3)12(9)13/h4-5,7-8,15H,6H2,1-3H3
InChIKeyYJHFILDADRSQNY-UHFFFAOYSA-N
XLogP2.55
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete?
The IUPAC name of 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete (CID 118508651) is 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete.
What is the SMILES notation for 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete?
The canonical SMILES for 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete is COc1ccc(-n2cn[nH]2)c(CC(C)C)c1F.
What is the InChIKey of 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete?
The InChIKey is YJHFILDADRSQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-8(2)6-9-10(16-7-14-15-16)4-5-11(17-3)12(9)13/h4-5,7-8,15H,6H2,1-3H3.
What are the key properties of 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete?
1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete has a molecular weight of 237.28 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-methoxy-2-(2-methylpropyl)phenyl]-2H-triazete is sourced from PubChem (CID 118508651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).