4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline

C15H19FN2 — CID 163234308

IUPAC4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C2=CCC(C)(C)CC2)c(F)cc1N
InChIInChI=1S/C15H19FN2/c1-15(2)5-3-10(4-6-15)12-7-11(9-17)14(18)8-13(12)16/h3,7-9,17H,4-6,18H2,1-2H3/b17-9+
InChIKeyQGMGRWWATNDSEU-RQZCQDPDSA-N
MW246.33 g/mol
LogP4.00
Rot. Bonds2

About 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline

4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline (PubChem CID 163234308) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline.

Molecular Properties

Compound Name4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline
PubChem CID163234308
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline
SMILES[H]/N=C/c1cc(C2=CCC(C)(C)CC2)c(F)cc1N
InChIInChI=1S/C15H19FN2/c1-15(2)5-3-10(4-6-15)12-7-11(9-17)14(18)8-13(12)16/h3,7-9,17H,4-6,18H2,1-2H3/b17-9+
InChIKeyQGMGRWWATNDSEU-RQZCQDPDSA-N
XLogP4.00
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline?
The IUPAC name of 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline (CID 163234308) is 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline.
What is the SMILES notation for 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline?
The canonical SMILES for 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline is [H]/N=C/c1cc(C2=CCC(C)(C)CC2)c(F)cc1N.
What is the InChIKey of 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline?
The InChIKey is QGMGRWWATNDSEU-RQZCQDPDSA-N. The full InChI is InChI=1S/C15H19FN2/c1-15(2)5-3-10(4-6-15)12-7-11(9-17)14(18)8-13(12)16/h3,7-9,17H,4-6,18H2,1-2H3/b17-9+.
What are the key properties of 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline?
4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline has a molecular weight of 246.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethylcyclohexen-1-yl)-5-fluoro-2-methanimidoylaniline is sourced from PubChem (CID 163234308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).