[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

C18H19F6NO — CID 171939658

IUPAC[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCN1C2CCCC1CC(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C2
InChIInChI=1S/C18H19F6NO/c1-25-11-4-2-5-12(25)9-10(8-11)16(26)15-13(17(19,20)21)6-3-7-14(15)18(22,23)24/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyKPCZDXXNEDSJDX-UHFFFAOYSA-N
MW379.34 g/mol
LogP5.17
Rot. Bonds2

About [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone

[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (PubChem CID 171939658) has the molecular formula C18H19F6NO and a molecular weight of 379.34 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
PubChem CID171939658
Molecular FormulaC18H19F6NO
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
SMILESCN1C2CCCC1CC(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C2
InChIInChI=1S/C18H19F6NO/c1-25-11-4-2-5-12(25)9-10(8-11)16(26)15-13(17(19,20)21)6-3-7-14(15)18(22,23)24/h3,6-7,10-12H,2,4-5,8-9H2,1H3
InChIKeyKPCZDXXNEDSJDX-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-fluoro-3-(trifluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171949560
(2,6-dimethoxyphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941073
[3,5-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939633
(6-fluoro-2-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171950538
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947804
(2-ethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171944562
(4-methoxy-2,6-dimethylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171940656
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 171945486
(2-fluoro-3-methylphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171944994
(4-fluoro-2-methylphenyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171945077

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone (CID 171939658) is [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is CN1C2CCCC1CC(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)C2.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
The InChIKey is KPCZDXXNEDSJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6NO/c1-25-11-4-2-5-12(25)9-10(8-11)16(26)15-13(17(19,20)21)6-3-7-14(15)18(22,23)24/h3,6-7,10-12H,2,4-5,8-9H2,1H3.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone?
[2,6-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 [2,6-bis(trifluoromethyl)phenyl]-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone is sourced from PubChem (CID 171939658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).