[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

C16H14F6OS — CID 171939629

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2CCC(C1)S2
InChIInChI=1S/C16H14F6OS/c17-15(18,19)10-3-8(4-11(7-10)16(20,21)22)14(23)9-5-12-1-2-13(6-9)24-12/h3-4,7,9,12-13H,1-2,5-6H2
InChIKeyNZGGHEVSSNXQLB-UHFFFAOYSA-N
MW368.34 g/mol
LogP5.58
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (PubChem CID 171939629) has the molecular formula C16H14F6OS and a molecular weight of 368.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
PubChem CID171939629
Molecular FormulaC16H14F6OS
Molecular Weight368.34 g/mol
Exact Mass368.07
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2CCC(C1)S2
InChIInChI=1S/C16H14F6OS/c17-15(18,19)10-3-8(4-11(7-10)16(20,21)22)14(23)9-5-12-1-2-13(6-9)24-12/h3-4,7,9,12-13H,1-2,5-6H2
InChIKeyNZGGHEVSSNXQLB-UHFFFAOYSA-N
XLogP5.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.34
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
2,6-difluoro-4-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171939863
9-thiabicyclo[3.3.1]nonan-3-yl-[4-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 171942661
2-[3,5-bis(trifluoromethyl)benzoyl]cyclopentan-1-one
CID 71502066
3-fluoro-5-(9-thiabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946674
9-thiabicyclo[3.3.1]nonan-3-yl-[2-(trifluoromethyl)phenyl]methanone
CID 171941524
9-azabicyclo[3.3.1]nonan-3-yl-[3-(trifluoromethyl)phenyl]methanone
CID 171941494
[3-bromo-5-(trifluoromethyl)phenyl]-piperidin-4-ylmethanone
CID 90020499
(3-ethylphenyl)-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171944460
[3-(difluoromethoxy)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940487

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone (CID 171939629) is [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC2CCC(C1)S2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
The InChIKey is NZGGHEVSSNXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6OS/c17-15(18,19)10-3-8(4-11(7-10)16(20,21)22)14(23)9-5-12-1-2-13(6-9)24-12/h3-4,7,9,12-13H,1-2,5-6H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone has a molecular weight of 368.34 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone is sourced from PubChem (CID 171939629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).