4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane

C23H25F6NO — CID 11619202

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCCCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6NO/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-31-16-21(18-6-2-1-3-7-18)8-4-5-10-30-11-9-21/h1-3,6-7,12-14,30H,4-5,8-11,15-16H2
InChIKeySWRYEUIYPAAURZ-UHFFFAOYSA-N
MW445.45 g/mol
LogP6.34
Rot. Bonds5

About 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane

4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane (PubChem CID 11619202) has the molecular formula C23H25F6NO and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane
PubChem CID11619202
Molecular FormulaC23H25F6NO
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane
SMILESFC(F)(F)c1cc(COCC2(c3ccccc3)CCCCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H25F6NO/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-31-16-21(18-6-2-1-3-7-18)8-4-5-10-30-11-9-21/h1-3,6-7,12-14,30H,4-5,8-11,15-16H2
InChIKeySWRYEUIYPAAURZ-UHFFFAOYSA-N
XLogP6.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10047566
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-3-phenylcyclobutanamine
CID 10216430
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
3-[[3,5-Bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylpiperidine
CID 10364638
4-(3-tert-Butyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10499624
4-Phenyl-4-(2-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10548166
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
4-Phenyl-4-(3-trifluoromethyl-benzyloxymethyl)-piperidine
CID 10620143
4-(3-Iodo-benzyloxymethyl)-4-phenyl-piperidine
CID 10646925
4-(3-tert-Butyl-5-methyl-benzyloxymethyl)-4-phenyl-piperidine
CID 10834119

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane (CID 11619202) is 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane is FC(F)(F)c1cc(COCC2(c3ccccc3)CCCCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane?
The InChIKey is SWRYEUIYPAAURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F6NO/c24-22(25,26)19-12-17(13-20(14-19)23(27,28)29)15-31-16-21(18-6-2-1-3-7-18)8-4-5-10-30-11-9-21/h1-3,6-7,12-14,30H,4-5,8-11,15-16H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane?
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane has a molecular weight of 445.45 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazocane is sourced from PubChem (CID 11619202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).