2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile

C17H21FN2O — CID 102847090

IUPAC2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCC2CCC3(CCCCC3)O2)ccc1F
InChIInChI=1S/C17H21FN2O/c18-16-5-4-14(10-13(16)11-19)20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,12H2
InChIKeyXAGXZKFDBSKPRX-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.99
Rot. Bonds3

About 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile

2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile (PubChem CID 102847090) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
PubChem CID102847090
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCC2CCC3(CCCCC3)O2)ccc1F
InChIInChI=1S/C17H21FN2O/c18-16-5-4-14(10-13(16)11-19)20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,12H2
InChIKeyXAGXZKFDBSKPRX-UHFFFAOYSA-N
XLogP3.99
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile?
The IUPAC name of 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile (CID 102847090) is 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile is N#Cc1cc(NCC2CCC3(CCCCC3)O2)ccc1F.
What is the InChIKey of 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile?
The InChIKey is XAGXZKFDBSKPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-16-5-4-14(10-13(16)11-19)20-12-15-6-9-17(21-15)7-2-1-3-8-17/h4-5,10,15,20H,1-3,6-9,12H2.
What are the key properties of 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile?
2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile has a molecular weight of 288.37 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(1-oxaspiro[4.5]decan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 102847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).