9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

C23H26F3NO — CID 171964115

IUPAC9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C(F)(F)F)cccc1C1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26F3NO/c1-16-20(11-6-12-21(16)23(24,25)26)22(28)13-18-9-5-10-19(14-22)27(18)15-17-7-3-2-4-8-17/h2-4,6-8,11-12,18-19,28H,5,9-10,13-15H2,1H3
InChIKeyHXCQPKLQYWFUTR-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.42
Rot. Bonds3

About 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol

9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (PubChem CID 171964115) has the molecular formula C23H26F3NO and a molecular weight of 389.46 g/mol. Its IUPAC name is 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
PubChem CID171964115
Molecular FormulaC23H26F3NO
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
SMILESCc1c(C(F)(F)F)cccc1C1(O)CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26F3NO/c1-16-20(11-6-12-21(16)23(24,25)26)22(28)13-18-9-5-10-19(14-22)27(18)15-17-7-3-2-4-8-17/h2-4,6-8,11-12,18-19,28H,5,9-10,13-15H2,1H3
InChIKeyHXCQPKLQYWFUTR-UHFFFAOYSA-N
XLogP5.42
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-benzyl-3-(2,5-dimethylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171958704
9-benzyl-3-[(2,6-dimethylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962131
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
9-benzyl-3-(3-fluoro-6-methyl-2-pyridinyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957974
9-benzyl-3-[3-(difluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961885
benzyl 3-[2-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963748
8-benzyl-3-(2,6-dimethyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171957894
9-benzyl-3-[(Z)-prop-1-enyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171953205
8-benzyl-3-(2-ethenylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171958821
8-benzyl-3-(4-methyl-3-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171964404
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954961
9-benzyl-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171957410

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol (CID 171964115) is 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is Cc1c(C(F)(F)F)cccc1C1(O)CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
The InChIKey is HXCQPKLQYWFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO/c1-16-20(11-6-12-21(16)23(24,25)26)22(28)13-18-9-5-10-19(14-22)27(18)15-17-7-3-2-4-8-17/h2-4,6-8,11-12,18-19,28H,5,9-10,13-15H2,1H3.
What are the key properties of 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol?
9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol has a molecular weight of 389.46 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-3-[2-methyl-3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171964115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).