3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile

C17H20F2N2O — CID 133377939

IUPAC3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile
SMILESN#Cc1cc(F)c(NC2CCOC3(CCCCC3)C2)c(F)c1
InChIInChI=1S/C17H20F2N2O/c18-14-8-12(11-20)9-15(19)16(14)21-13-4-7-22-17(10-13)5-2-1-3-6-17/h8-9,13,21H,1-7,10H2
InChIKeyLXLBOVSMBOSHBL-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.13
Rot. Bonds2

About 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile

3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile (PubChem CID 133377939) has the molecular formula C17H20F2N2O and a molecular weight of 306.36 g/mol. Its IUPAC name is 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile
PubChem CID133377939
Molecular FormulaC17H20F2N2O
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile
SMILESN#Cc1cc(F)c(NC2CCOC3(CCCCC3)C2)c(F)c1
InChIInChI=1S/C17H20F2N2O/c18-14-8-12(11-20)9-15(19)16(14)21-13-4-7-22-17(10-13)5-2-1-3-6-17/h8-9,13,21H,1-7,10H2
InChIKeyLXLBOVSMBOSHBL-UHFFFAOYSA-N
XLogP4.13
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-(6-oxaspiro[4.5]decan-9-ylamino)benzonitrile
CID 133377675
N-(3,4,5-trifluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79903806
4-(1-oxaspiro[5.5]undecan-4-ylamino)quinoline-3-carbonitrile
CID 133378036
4-chloro-2-(5-oxaspiro[3.5]nonan-8-ylamino)benzonitrile
CID 79903296
N-(3-chloro-5-fluorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 107365132
6-(6-oxaspiro[4.5]decan-9-ylamino)pyridazine-3-carbonitrile
CID 133421174
N-(4-bromo-2-fluorophenyl)-5-oxaspiro[3.5]nonan-8-amine
CID 79897853
N-(4-methylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898330
3-chloro-6-(6-oxaspiro[4.5]decan-9-ylamino)pyridine-2-carbonitrile
CID 84589069
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-oxaspiro[3.5]nonan-8-amine
CID 79899901
6-(difluoromethoxy)-4-(6-oxaspiro[4.5]decan-9-ylamino)quinoline-3-carbonitrile
CID 133377746
N-(2,4-dimethylphenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79898292

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile?
The IUPAC name of 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile (CID 133377939) is 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile.
What is the SMILES notation for 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile?
The canonical SMILES for 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile is N#Cc1cc(F)c(NC2CCOC3(CCCCC3)C2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile?
The InChIKey is LXLBOVSMBOSHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O/c18-14-8-12(11-20)9-15(19)16(14)21-13-4-7-22-17(10-13)5-2-1-3-6-17/h8-9,13,21H,1-7,10H2.
What are the key properties of 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile?
3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile has a molecular weight of 306.36 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1-oxaspiro[5.5]undecan-4-ylamino)benzonitrile is sourced from PubChem (CID 133377939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).