4-amino-4-fluorocyclohexene-1-carbonitrile

C7H9FN2 — CID 166153820

IUPAC4-amino-4-fluorocyclohexene-1-carbonitrile
SMILESN#CC1=CCC(N)(F)CC1
InChIInChI=1S/C7H9FN2/c8-7(10)3-1-6(5-9)2-4-7/h1H,2-4,10H2
InChIKeyBBCBXWKZBRUMIR-UHFFFAOYSA-N
MW140.16 g/mol
LogP1.24
Rot. Bonds

About 4-amino-4-fluorocyclohexene-1-carbonitrile

4-amino-4-fluorocyclohexene-1-carbonitrile (PubChem CID 166153820) has the molecular formula C7H9FN2 and a molecular weight of 140.16 g/mol. Its IUPAC name is 4-amino-4-fluorocyclohexene-1-carbonitrile.

Molecular Properties

Compound Name4-amino-4-fluorocyclohexene-1-carbonitrile
PubChem CID166153820
Molecular FormulaC7H9FN2
Molecular Weight140.16 g/mol
Exact Mass140.07
IUPAC Name4-amino-4-fluorocyclohexene-1-carbonitrile
SMILESN#CC1=CCC(N)(F)CC1
InChIInChI=1S/C7H9FN2/c8-7(10)3-1-6(5-9)2-4-7/h1H,2-4,10H2
InChIKeyBBCBXWKZBRUMIR-UHFFFAOYSA-N
XLogP1.24
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-fluorocyclohexene-1-carbonitrile?
The IUPAC name of 4-amino-4-fluorocyclohexene-1-carbonitrile (CID 166153820) is 4-amino-4-fluorocyclohexene-1-carbonitrile.
What is the SMILES notation for 4-amino-4-fluorocyclohexene-1-carbonitrile?
The canonical SMILES for 4-amino-4-fluorocyclohexene-1-carbonitrile is N#CC1=CCC(N)(F)CC1.
What is the InChIKey of 4-amino-4-fluorocyclohexene-1-carbonitrile?
The InChIKey is BBCBXWKZBRUMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9FN2/c8-7(10)3-1-6(5-9)2-4-7/h1H,2-4,10H2.
What are the key properties of 4-amino-4-fluorocyclohexene-1-carbonitrile?
4-amino-4-fluorocyclohexene-1-carbonitrile has a molecular weight of 140.16 g/mol, XLogP of 1.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-fluorocyclohexene-1-carbonitrile is sourced from PubChem (CID 166153820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).