N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine

C25H32F3NO2 — CID 167375066

IUPACN,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCOC(C)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3NO2/c1-20(30-2)19-31-24(25(26,27)28)15-13-23(14-16-24)29(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3
InChIKeyPSEQHGOSTHPVCF-UHFFFAOYSA-N
MW435.53 g/mol
LogP5.98
Rot. Bonds9

About N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine

N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 167375066) has the molecular formula C25H32F3NO2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound NameN,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine
PubChem CID167375066
Molecular FormulaC25H32F3NO2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC NameN,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine
SMILESCOC(C)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1
InChIInChI=1S/C25H32F3NO2/c1-20(30-2)19-31-24(25(26,27)28)15-13-23(14-16-24)29(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3
InChIKeyPSEQHGOSTHPVCF-UHFFFAOYSA-N
XLogP5.98
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine (CID 167375066) is N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine is COC(C)COC1(C(F)(F)F)CCC(N(Cc2ccccc2)Cc2ccccc2)CC1.
What is the InChIKey of N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is PSEQHGOSTHPVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO2/c1-20(30-2)19-31-24(25(26,27)28)15-13-23(14-16-24)29(17-21-9-5-3-6-10-21)18-22-11-7-4-8-12-22/h3-12,20,23H,13-19H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine?
N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 435.53 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-(2-methoxypropoxy)-4-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 167375066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).