N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine

C23H28F3NO — CID 163295507

IUPACN,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCCOC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C23H28F3NO/c1-2-28-22(23(24,25)26)15-13-21(14-16-22)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyXNWNSNWLDXXXFW-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.97
Rot. Bonds7

About N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine

N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 163295507) has the molecular formula C23H28F3NO and a molecular weight of 391.48 g/mol. Its IUPAC name is N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID163295507
Molecular FormulaC23H28F3NO
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC NameN,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCCOC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C23H28F3NO/c1-2-28-22(23(24,25)26)15-13-21(14-16-22)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3
InChIKeyXNWNSNWLDXXXFW-UHFFFAOYSA-N
XLogP5.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine (CID 163295507) is N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine is CCOC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is XNWNSNWLDXXXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO/c1-2-28-22(23(24,25)26)15-13-21(14-16-22)27(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20/h3-12,21H,2,13-18H2,1H3.
What are the key properties of N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine?
N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 391.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-ethoxy-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 163295507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).