[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

C18H19F6NO — CID 171939633

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCN1C2CCCC1CC(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H19F6NO/c1-25-14-3-2-4-15(25)8-11(7-14)16(26)10-5-12(17(19,20)21)9-13(6-10)18(22,23)24/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyFTSKVZXRHZHCDU-UHFFFAOYSA-N
MW379.34 g/mol
LogP5.17
Rot. Bonds2

About [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171939633) has the molecular formula C18H19F6NO and a molecular weight of 379.34 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171939633
Molecular FormulaC18H19F6NO
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCN1C2CCCC1CC(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2
InChIInChI=1S/C18H19F6NO/c1-25-14-3-2-4-15(25)8-11(7-14)16(26)10-5-12(17(19,20)21)9-13(6-10)18(22,23)24/h5-6,9,11,14-15H,2-4,7-8H2,1H3
InChIKeyFTSKVZXRHZHCDU-UHFFFAOYSA-N
XLogP5.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939658
[3,5-bis(trifluoromethyl)phenyl]-(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171939629
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[2-methyl-5-(trifluoromethyl)phenyl]methanone
CID 171949785
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
[3-methoxy-5-(trifluoromethyl)phenyl]-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171942736
(4-methoxy-3,5-dimethylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171940671
9H-fluoren-9-ylmethyl 3-[3-methyl-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949873
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
cyclopropyl-[3-methyl-5-(trifluoromethyl)phenyl]methanone
CID 168950566
tert-butyl 3-[3-methoxy-5-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942722
9H-fluoren-9-ylmethyl 3-[3-fluoro-5-(trifluoromethyl)benzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949498

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (CID 171939633) is [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is CN1C2CCCC1CC(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is FTSKVZXRHZHCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO/c1-25-14-3-2-4-15(25)8-11(7-14)16(26)10-5-12(17(19,20)21)9-13(6-10)18(22,23)24/h5-6,9,11,14-15H,2-4,7-8H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone has a molecular weight of 379.34 g/mol, XLogP of 5.17, 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]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171939633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).