3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene

C10H12FN — CID 129082945

IUPAC3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=CN=C(C(C)C)C(F)=C=C1
InChIInChI=1S/C10H12FN/c1-7(2)10-9(11)5-4-8(3)6-12-10/h4,6-7H,1-3H3
InChIKeyAQLYYEQADKJOAQ-UHFFFAOYSA-N
MW165.21 g/mol
LogP3.01
Rot. Bonds1

About 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene

3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene (PubChem CID 129082945) has the molecular formula C10H12FN and a molecular weight of 165.21 g/mol. Its IUPAC name is 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene.

Molecular Properties

Compound Name3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene
PubChem CID129082945
Molecular FormulaC10H12FN
Molecular Weight165.21 g/mol
Exact Mass165.10
IUPAC Name3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene
SMILESCC1=CN=C(C(C)C)C(F)=C=C1
InChIInChI=1S/C10H12FN/c1-7(2)10-9(11)5-4-8(3)6-12-10/h4,6-7H,1-3H3
InChIKeyAQLYYEQADKJOAQ-UHFFFAOYSA-N
XLogP3.01
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene?
The IUPAC name of 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene (CID 129082945) is 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene.
What is the SMILES notation for 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene?
The canonical SMILES for 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene is CC1=CN=C(C(C)C)C(F)=C=C1.
What is the InChIKey of 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene?
The InChIKey is AQLYYEQADKJOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN/c1-7(2)10-9(11)5-4-8(3)6-12-10/h4,6-7H,1-3H3.
What are the key properties of 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene?
3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene has a molecular weight of 165.21 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methyl-2-propan-2-yl-1-azacyclohepta-1,3,4,6-tetraene is sourced from PubChem (CID 129082945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).