1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate

C15H23FN2O — CID 130414286

IUPAC1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate
SMILESCC(CC1=CC(CC2(C)CC2)C(F)CC1N)OC#N
InChIInChI=1S/C15H23FN2O/c1-10(19-9-17)5-11-6-12(8-15(2)3-4-15)13(16)7-14(11)18/h6,10,12-14H,3-5,7-8,18H2,1-2H3
InChIKeyJBTPTXQFBGDZDV-UHFFFAOYSA-N
MW266.36 g/mol
LogP3.06
Rot. Bonds5

About 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate

1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate (PubChem CID 130414286) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate.

Molecular Properties

Compound Name1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate
PubChem CID130414286
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate
SMILESCC(CC1=CC(CC2(C)CC2)C(F)CC1N)OC#N
InChIInChI=1S/C15H23FN2O/c1-10(19-9-17)5-11-6-12(8-15(2)3-4-15)13(16)7-14(11)18/h6,10,12-14H,3-5,7-8,18H2,1-2H3
InChIKeyJBTPTXQFBGDZDV-UHFFFAOYSA-N
XLogP3.06
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(1-Methoxypropan-2-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65177087
1-(Cyclohexen-1-yl)-2-cyclopropyl-2-methoxyethanamine
CID 106654488
3-(4-Methoxybutan-2-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 116499769

Frequently Asked Questions

What is the IUPAC name of 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate?
The IUPAC name of 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate (CID 130414286) is 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate.
What is the SMILES notation for 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate?
The canonical SMILES for 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate is CC(CC1=CC(CC2(C)CC2)C(F)CC1N)OC#N.
What is the InChIKey of 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate?
The InChIKey is JBTPTXQFBGDZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-10(19-9-17)5-11-6-12(8-15(2)3-4-15)13(16)7-14(11)18/h6,10,12-14H,3-5,7-8,18H2,1-2H3.
What are the key properties of 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate?
1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate has a molecular weight of 266.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-fluoro-3-[(1-methylcyclopropyl)methyl]cyclohexen-1-yl]propan-2-yl cyanate is sourced from PubChem (CID 130414286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).