6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile

C9H11FN2 — CID 89370580

IUPAC6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C)C1(F)C=CC=CC1C#N
InChIInChI=1S/C9H11FN2/c1-12(2)9(10)6-4-3-5-8(9)7-11/h3-6,8H,1-2H3
InChIKeyHMBXFABABQJOFO-UHFFFAOYSA-N
MW166.20 g/mol
LogP1.48
Rot. Bonds1

About 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile

6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile (PubChem CID 89370580) has the molecular formula C9H11FN2 and a molecular weight of 166.20 g/mol. Its IUPAC name is 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile
PubChem CID89370580
Molecular FormulaC9H11FN2
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile
SMILESCN(C)C1(F)C=CC=CC1C#N
InChIInChI=1S/C9H11FN2/c1-12(2)9(10)6-4-3-5-8(9)7-11/h3-6,8H,1-2H3
InChIKeyHMBXFABABQJOFO-UHFFFAOYSA-N
XLogP1.48
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-(Dimethylamino)-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carbonitrile
CID 150726359
2-(5-fluoro-1-methyl-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 166157359
2-(5-fluoro-1-propan-2-yl-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 166157512
2-(1-ethyl-5-fluoro-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 170601939
(6R)-4-fluoro-N,N,6-trimethylcyclohexa-2,4-dien-1-amine
CID 174286751
2-(5-fluoro-1-propyl-3,6-dihydro-2H-pyridin-3-yl)acetonitrile
CID 176920837
4-Dimethylamino-p-tolunitril
CID 129645310
2-[Cyanomethyl(methyl)amino]-2-(3-methylcyclohexa-1,5-dien-1-yl)acetonitrile
CID 90084593

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile (CID 89370580) is 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile is CN(C)C1(F)C=CC=CC1C#N.
What is the InChIKey of 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is HMBXFABABQJOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2/c1-12(2)9(10)6-4-3-5-8(9)7-11/h3-6,8H,1-2H3.
What are the key properties of 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile?
6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 166.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-6-fluorocyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 89370580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).