2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

C16H15F2NOS — CID 171939863

IUPAC2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESN#Cc1c(F)cc(C(=O)C2CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C16H15F2NOS/c17-14-6-10(7-15(18)13(14)8-19)16(20)9-4-11-2-1-3-12(5-9)21-11/h6-7,9,11-12H,1-5H2
InChIKeyCHGAQXUZRDNLGZ-UHFFFAOYSA-N
MW307.37 g/mol
LogP4.08
Rot. Bonds2

About 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile

2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (PubChem CID 171939863) has the molecular formula C16H15F2NOS and a molecular weight of 307.37 g/mol. Its IUPAC name is 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
PubChem CID171939863
Molecular FormulaC16H15F2NOS
Molecular Weight307.37 g/mol
Exact Mass307.08
IUPAC Name2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
SMILESN#Cc1c(F)cc(C(=O)C2CC3CCCC(C2)S3)cc1F
InChIInChI=1S/C16H15F2NOS/c17-14-6-10(7-15(18)13(14)8-19)16(20)9-4-11-2-1-3-12(5-9)21-11/h6-7,9,11-12H,1-5H2
InChIKeyCHGAQXUZRDNLGZ-UHFFFAOYSA-N
XLogP4.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
2-methyl-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946549
[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
3-methyl-2-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946524
(2-fluoro-5-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944984
(4-phenylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943286
5-(8-thiabicyclo[3.2.1]octane-3-carbonyl)pyrimidine-2-carbonitrile
CID 171943377
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
4-(cyclobutanecarbonyl)-2-fluorobenzonitrile
CID 130136934
6-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948750

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The IUPAC name of 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile (CID 171939863) is 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The canonical SMILES for 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is N#Cc1c(F)cc(C(=O)C2CC3CCCC(C2)S3)cc1F.
What is the InChIKey of 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
The InChIKey is CHGAQXUZRDNLGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NOS/c17-14-6-10(7-15(18)13(14)8-19)16(20)9-4-11-2-1-3-12(5-9)21-11/h6-7,9,11-12H,1-5H2.
What are the key properties of 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile?
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile has a molecular weight of 307.37 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171939863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).