[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

C17H19F3O2S — CID 171942736

IUPAC[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3O2S/c1-22-13-6-10(5-12(9-13)17(18,19)20)16(21)11-7-14-3-2-4-15(8-11)23-14/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyLVPFRDNXCOFNJL-UHFFFAOYSA-N
MW344.40 g/mol
LogP4.96
Rot. Bonds3

About [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone

[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171942736) has the molecular formula C17H19F3O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171942736
Molecular FormulaC17H19F3O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC Name[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCOc1cc(C(=O)C2CC3CCCC(C2)S3)cc(C(F)(F)F)c1
InChIInChI=1S/C17H19F3O2S/c1-22-13-6-10(5-12(9-13)17(18,19)20)16(21)11-7-14-3-2-4-15(8-11)23-14/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyLVPFRDNXCOFNJL-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629
tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942722
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487
(5-methoxy-2-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943486
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
(3-propoxyphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940735

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone (CID 171942736) is [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is COc1cc(C(=O)C2CC3CCCC(C2)S3)cc(C(F)(F)F)c1.
What is the InChIKey of [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is LVPFRDNXCOFNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3O2S/c1-22-13-6-10(5-12(9-13)17(18,19)20)16(21)11-7-14-3-2-4-15(8-11)23-14/h5-6,9,11,14-15H,2-4,7-8H2,1H3.
What are the key properties of [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone?
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 344.40 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171942736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).