2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile

C8H9FN2 — CID 163523076

IUPAC2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile
SMILESCNC1=CC(C#N)=C(F)CC1
InChIInChI=1S/C8H9FN2/c1-11-7-2-3-8(9)6(4-7)5-10/h4,11H,2-3H2,1H3
InChIKeyDMMWXBAIICEWJK-UHFFFAOYSA-N
MW152.17 g/mol
LogP1.63
Rot. Bonds1

About 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile

2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 163523076) has the molecular formula C8H9FN2 and a molecular weight of 152.17 g/mol. Its IUPAC name is 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile
PubChem CID163523076
Molecular FormulaC8H9FN2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile
SMILESCNC1=CC(C#N)=C(F)CC1
InChIInChI=1S/C8H9FN2/c1-11-7-2-3-8(9)6(4-7)5-10/h4,11H,2-3H2,1H3
InChIKeyDMMWXBAIICEWJK-UHFFFAOYSA-N
XLogP1.63
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile (CID 163523076) is 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile is CNC1=CC(C#N)=C(F)CC1.
What is the InChIKey of 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is DMMWXBAIICEWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2/c1-11-7-2-3-8(9)6(4-7)5-10/h4,11H,2-3H2,1H3.
What are the key properties of 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile?
2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 152.17 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(methylamino)cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 163523076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).