6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile

C8H9FN2 — CID 89225475

IUPAC6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(C#N)C(N)C=C1F
InChIInChI=1S/C8H9FN2/c1-5-2-6(4-10)8(11)3-7(5)9/h2-3,6,8H,11H2,1H3
InChIKeyQWSNMYYEUTWGMA-UHFFFAOYSA-N
MW152.17 g/mol
LogP1.27
Rot. Bonds

About 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile

6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile (PubChem CID 89225475) has the molecular formula C8H9FN2 and a molecular weight of 152.17 g/mol. Its IUPAC name is 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile
PubChem CID89225475
Molecular FormulaC8H9FN2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile
SMILESCC1=CC(C#N)C(N)C=C1F
InChIInChI=1S/C8H9FN2/c1-5-2-6(4-10)8(11)3-7(5)9/h2-3,6,8H,11H2,1H3
InChIKeyQWSNMYYEUTWGMA-UHFFFAOYSA-N
XLogP1.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile (CID 89225475) is 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile is CC1=CC(C#N)C(N)C=C1F.
What is the InChIKey of 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is QWSNMYYEUTWGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2/c1-5-2-6(4-10)8(11)3-7(5)9/h2-3,6,8H,11H2,1H3.
What are the key properties of 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile?
6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 152.17 g/mol, XLogP of 1.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-fluoro-3-methylcyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 89225475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).