2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile

C22H32F5N — CID 176555013

IUPAC2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile
SMILESCC(C)C1(C#N)CC2(CCC2)C1.CC(C)C1(C(F)(F)F)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C11H15F5.C11H17N/c1-7(2)9(11(14,15)16)3-8(4-9)5-10(12,13)6-8;1-9(2)11(8-12)6-10(7-11)4-3-5-10/h7H,3-6H2,1-2H3;9H,3-7H2,1-2H3
InChIKeyWELGQKSOSUKICL-UHFFFAOYSA-N
MW405.50 g/mol
LogP7.52
Rot. Bonds2

About 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile

2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile (PubChem CID 176555013) has the molecular formula C22H32F5N and a molecular weight of 405.50 g/mol. Its IUPAC name is 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile.

Molecular Properties

Compound Name2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile
PubChem CID176555013
Molecular FormulaC22H32F5N
Molecular Weight405.50 g/mol
Exact Mass405.25
IUPAC Name2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile
SMILESCC(C)C1(C#N)CC2(CCC2)C1.CC(C)C1(C(F)(F)F)CC2(CC(F)(F)C2)C1
InChIInChI=1S/C11H15F5.C11H17N/c1-7(2)9(11(14,15)16)3-8(4-9)5-10(12,13)6-8;1-9(2)11(8-12)6-10(7-11)4-3-5-10/h7H,3-6H2,1-2H3;9H,3-7H2,1-2H3
InChIKeyWELGQKSOSUKICL-UHFFFAOYSA-N
XLogP7.52
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.50
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(1,1-difluoroethyl)-2,2-difluoro-6-propan-2-ylspiro[3.3]heptane
CID 174262930
1-propan-2-ylcyclopentane-1-carbonitrile
CID 58070341
1,1-difluoro-4-propan-2-yl-4-(trifluoromethyl)cyclohexane
CID 171746482
1-propan-2-yl-1-(trifluoromethyl)cycloheptane
CID 146637016
2-tert-butylsulfanylspiro[3.3]heptane-2-carbonitrile
CID 65133574
ethane;4-propan-2-ylthiane-4-carbonitrile
CID 169229227
1-(3-methylbutan-2-yl)-1-(trifluoromethyl)cyclobutane
CID 126660417
2-amino-2-[1-(trifluoromethyl)cyclobutyl]acetonitrile
CID 167481011
1-butan-2-yl-3,3-difluoro-1-(trifluoromethyl)cyclobutane
CID 146382834
carbon dioxide;2-propan-2-ylspiro[3.3]heptan-2-ol
CID 157101626
1-[1-(methylamino)ethyl]cyclobutane-1-carbonitrile
CID 116958622
4-propan-2-yl-4-(trifluoromethyl)cyclopentene
CID 89050504

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile?
The IUPAC name of 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile (CID 176555013) is 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile.
What is the SMILES notation for 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile?
The canonical SMILES for 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile is CC(C)C1(C#N)CC2(CCC2)C1.CC(C)C1(C(F)(F)F)CC2(CC(F)(F)C2)C1.
What is the InChIKey of 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile?
The InChIKey is WELGQKSOSUKICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5.C11H17N/c1-7(2)9(11(14,15)16)3-8(4-9)5-10(12,13)6-8;1-9(2)11(8-12)6-10(7-11)4-3-5-10/h7H,3-6H2,1-2H3;9H,3-7H2,1-2H3.
What are the key properties of 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile?
2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile has a molecular weight of 405.50 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-propan-2-yl-6-(trifluoromethyl)spiro[3.3]heptane;2-propan-2-ylspiro[3.3]heptane-2-carbonitrile is sourced from PubChem (CID 176555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).