3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene

C15H13ClF2N2O — CID 56645059

IUPAC3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC1(F)CCC2(CC1)CC(C#Cc1cc(Cl)ccn1)=NO2
InChIInChI=1S/C15H13ClF2N2O/c16-11-3-8-19-12(9-11)1-2-13-10-14(21-20-13)4-6-15(17,18)7-5-14/h3,8-9H,4-7,10H2
InChIKeyQRBZOYWNCDZSPJ-UHFFFAOYSA-N
MW310.73 g/mol
LogP3.81
Rot. Bonds

About 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 56645059) has the molecular formula C15H13ClF2N2O and a molecular weight of 310.73 g/mol. Its IUPAC name is 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID56645059
Molecular FormulaC15H13ClF2N2O
Molecular Weight310.73 g/mol
Exact Mass310.07
IUPAC Name3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC1(F)CCC2(CC1)CC(C#Cc1cc(Cl)ccn1)=NO2
InChIInChI=1S/C15H13ClF2N2O/c16-11-3-8-19-12(9-11)1-2-13-10-14(21-20-13)4-6-15(17,18)7-5-14/h3,8-9H,4-7,10H2
InChIKeyQRBZOYWNCDZSPJ-UHFFFAOYSA-N
XLogP3.81
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.73
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-Chlorophenyl)methyl]-2-(difluoromethyl)pyridine
CID 168276985
trans-(1R,2S)-2-[(5-chloro-2-pyridinyl)methyl]-1-(trifluoromethyl)cyclohexan-1-ol
CID 172440268
2-[(4-Chlorophenyl)methyl]-4-(difluoromethyl)pyridine
CID 163268297
4-chloro-2-[(E)-1,1-difluoro-3-phenylprop-2-enyl]pyridine
CID 177850033
4-Chloro-2-(2-phenylethynyl)pyridine
CID 85902890
4-Chloro-2-[2-(3-fluorophenyl)ethynyl]pyridine
CID 125492773
(NE)-N-[2-(5-chloro-2-pyridinyl)-1-(4-fluorophenyl)ethylidene]hydroxylamine
CID 18376040
(NE)-N-[2-(4-chloro-2-pyridinyl)-1-(4-fluorophenyl)ethylidene]hydroxylamine
CID 21874057
(NZ)-N-[1-(3,5-dichlorophenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]ethylidene]hydroxylamine
CID 23513346
2-(5-Chloropyridin-2-yl)-1-(4-fluorophenyl)ethanone Oxime
CID 73432879
2-(4-Chloro-2-pyridinyl)-1-(4-fluorophenyl)ethanone oxime
CID 73851753
1-(3,5-Dichlorophenyl)-2-(5-trifluoromethyl-2-pyridinyl)ethanone oxime
CID 74057994

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 56645059) is 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene is FC1(F)CCC2(CC1)CC(C#Cc1cc(Cl)ccn1)=NO2.
What is the InChIKey of 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is QRBZOYWNCDZSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O/c16-11-3-8-19-12(9-11)1-2-13-10-14(21-20-13)4-6-15(17,18)7-5-14/h3,8-9H,4-7,10H2.
What are the key properties of 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 310.73 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2-pyridinyl)ethynyl]-8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 56645059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).