4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile

C8H9FN2O — CID 135201487

IUPAC4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(C#N)=C(F)CC1N
InChIInChI=1S/C8H9FN2O/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2,7H,3,11H2,1H3
InChIKeyGRJROYZXQYMOND-UHFFFAOYSA-N
MW168.17 g/mol
LogP0.99
Rot. Bonds1

About 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile

4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile (PubChem CID 135201487) has the molecular formula C8H9FN2O and a molecular weight of 168.17 g/mol. Its IUPAC name is 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile
PubChem CID135201487
Molecular FormulaC8H9FN2O
Molecular Weight168.17 g/mol
Exact Mass168.07
IUPAC Name4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile
SMILESCOC1=CC(C#N)=C(F)CC1N
InChIInChI=1S/C8H9FN2O/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2,7H,3,11H2,1H3
InChIKeyGRJROYZXQYMOND-UHFFFAOYSA-N
XLogP0.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.17
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile (CID 135201487) is 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile is COC1=CC(C#N)=C(F)CC1N.
What is the InChIKey of 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is GRJROYZXQYMOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2,7H,3,11H2,1H3.
What are the key properties of 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile?
4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 168.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-fluoro-5-methoxycyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 135201487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).