2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile

C16H17F2NO2 — CID 65006398

IUPAC2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(c2ccc(OC(F)F)cc2)CC2(CCOCC2)C1
InChIInChI=1S/C16H17F2NO2/c17-14(18)21-13-3-1-12(2-4-13)16(11-19)9-15(10-16)5-7-20-8-6-15/h1-4,14H,5-10H2
InChIKeyHVOPQVXRMSZWMD-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.64
Rot. Bonds3

About 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile

2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile (PubChem CID 65006398) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile
PubChem CID65006398
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESN#CC1(c2ccc(OC(F)F)cc2)CC2(CCOCC2)C1
InChIInChI=1S/C16H17F2NO2/c17-14(18)21-13-3-1-12(2-4-13)16(11-19)9-15(10-16)5-7-20-8-6-15/h1-4,14H,5-10H2
InChIKeyHVOPQVXRMSZWMD-UHFFFAOYSA-N
XLogP3.64
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile (CID 65006398) is 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile is N#CC1(c2ccc(OC(F)F)cc2)CC2(CCOCC2)C1.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is HVOPQVXRMSZWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c17-14(18)21-13-3-1-12(2-4-13)16(11-19)9-15(10-16)5-7-20-8-6-15/h1-4,14H,5-10H2.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile?
2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 293.31 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-7-oxaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 65006398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).