2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile

C15H15ClFNO — CID 82803602

IUPAC2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2F)CC2(CCOCC2)C1
InChIInChI=1S/C15H15ClFNO/c16-12-3-1-2-11(13(12)17)15(10-18)8-14(9-15)4-6-19-7-5-14/h1-3H,4-9H2
InChIKeyLBZJUSUMXBJOQT-UHFFFAOYSA-N
MW279.74 g/mol
LogP3.83
Rot. Bonds1

About 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile

2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile (PubChem CID 82803602) has the molecular formula C15H15ClFNO and a molecular weight of 279.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
PubChem CID82803602
Molecular FormulaC15H15ClFNO
Molecular Weight279.74 g/mol
Exact Mass279.08
IUPAC Name2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(c2cccc(Cl)c2F)CC2(CCOCC2)C1
InChIInChI=1S/C15H15ClFNO/c16-12-3-1-2-11(13(12)17)15(10-18)8-14(9-15)4-6-19-7-5-14/h1-3H,4-9H2
InChIKeyLBZJUSUMXBJOQT-UHFFFAOYSA-N
XLogP3.83
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.74
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile (CID 82803602) is 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile is N#CC1(c2cccc(Cl)c2F)CC2(CCOCC2)C1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is LBZJUSUMXBJOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO/c16-12-3-1-2-11(13(12)17)15(10-18)8-14(9-15)4-6-19-7-5-14/h1-3H,4-9H2.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 279.74 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 82803602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).