4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile

C13H13FN2O2 — CID 139559037

IUPAC4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C2(N)CCCC(O)C2=O)c(F)c1
InChIInChI=1S/C13H13FN2O2/c14-10-6-8(7-15)3-4-9(10)13(16)5-1-2-11(17)12(13)18/h3-4,6,11,17H,1-2,5,16H2
InChIKeyUEYGXYXCVSMPCM-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.97
Rot. Bonds1

About 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile

4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile (PubChem CID 139559037) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile
PubChem CID139559037
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(C2(N)CCCC(O)C2=O)c(F)c1
InChIInChI=1S/C13H13FN2O2/c14-10-6-8(7-15)3-4-9(10)13(16)5-1-2-11(17)12(13)18/h3-4,6,11,17H,1-2,5,16H2
InChIKeyUEYGXYXCVSMPCM-UHFFFAOYSA-N
XLogP0.97
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile (CID 139559037) is 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile is N#Cc1ccc(C2(N)CCCC(O)C2=O)c(F)c1.
What is the InChIKey of 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile?
The InChIKey is UEYGXYXCVSMPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-10-6-8(7-15)3-4-9(10)13(16)5-1-2-11(17)12(13)18/h3-4,6,11,17H,1-2,5,16H2.
What are the key properties of 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile?
4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile has a molecular weight of 248.26 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-3-hydroxy-2-oxocyclohexyl)-3-fluorobenzonitrile is sourced from PubChem (CID 139559037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).