(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride

C30H30ClF6NO — CID 19360846

IUPAC(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C30H29F6NO.ClH/c31-29(32,33)23-13-9-21(10-14-23)28(38,22-11-15-24(16-12-22)30(34,35)36)25-17-26-7-4-8-27(18-25)37(26)19-20-5-2-1-3-6-20;/h1-3,5-6,9-16,25-27,38H,4,7-8,17-19H2;1H
InChIKeyREMMFKCLXYMRRN-UHFFFAOYSA-N
MW570.02 g/mol
LogP8.22
Rot. Bonds5

About (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride

(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride (PubChem CID 19360846) has the molecular formula C30H30ClF6NO and a molecular weight of 570.02 g/mol. Its IUPAC name is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride.

Molecular Properties

Compound Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
PubChem CID19360846
Molecular FormulaC30H30ClF6NO
Molecular Weight570.02 g/mol
Exact Mass569.19
IUPAC Name(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride
SMILESCl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C30H29F6NO.ClH/c31-29(32,33)23-13-9-21(10-14-23)28(38,22-11-15-24(16-12-22)30(34,35)36)25-17-26-7-4-8-27(18-25)37(26)19-20-5-2-1-3-6-20;/h1-3,5-6,9-16,25-27,38H,4,7-8,17-19H2;1H
InChIKeyREMMFKCLXYMRRN-UHFFFAOYSA-N
XLogP8.22
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.02
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride with MolForge

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Related Compounds

10-benzyl-4-(trifluoromethyl)-10-azabicyclo[4.3.1]decan-3-ol
CID 171936976
(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 138376241
9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine;dihydrochloride
CID 53408523
(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 98110557
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949521
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonitrile
CID 15639095
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-[6-(trifluoromethyl)-2-pyridinyl]methanone
CID 171940233

Frequently Asked Questions

What is the IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The IUPAC name of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride (CID 19360846) is (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride.
What is the SMILES notation for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The canonical SMILES for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride is Cl.OC(c1ccc(C(F)(F)F)cc1)(c1ccc(C(F)(F)F)cc1)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
The InChIKey is REMMFKCLXYMRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6NO.ClH/c31-29(32,33)23-13-9-21(10-14-23)28(38,22-11-15-24(16-12-22)30(34,35)36)25-17-26-7-4-8-27(18-25)37(26)19-20-5-2-1-3-6-20;/h1-3,5-6,9-16,25-27,38H,4,7-8,17-19H2;1H.
What are the key properties of (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride?
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride has a molecular weight of 570.02 g/mol, XLogP of 8.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-bis[4-(trifluoromethyl)phenyl]methanol;hydrochloride is sourced from PubChem (CID 19360846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).