5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile

C26H30F6N2 — CID 19384662

IUPAC5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1C(C)C
InChIInChI=1S/C26H30F6N2/c1-5-34(16-19-9-7-6-8-10-19)18(4)11-12-20(15-33)21-13-14-22(25(27,28)29)24(26(30,31)32)23(21)17(2)3/h6-10,13-14,17-18,20H,5,11-12,16H2,1-4H3
InChIKeyCLPUYRNRLPPKQJ-UHFFFAOYSA-N
MW484.53 g/mol
LogP8.15
Rot. Bonds9

About 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile

5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 19384662) has the molecular formula C26H30F6N2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile
PubChem CID19384662
Molecular FormulaC26H30F6N2
Molecular Weight484.53 g/mol
Exact Mass484.23
IUPAC Name5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1C(C)C
InChIInChI=1S/C26H30F6N2/c1-5-34(16-19-9-7-6-8-10-19)18(4)11-12-20(15-33)21-13-14-22(25(27,28)29)24(26(30,31)32)23(21)17(2)3/h6-10,13-14,17-18,20H,5,11-12,16H2,1-4H3
InChIKeyCLPUYRNRLPPKQJ-UHFFFAOYSA-N
XLogP8.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile (CID 19384662) is 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile is CCN(Cc1ccccc1)C(C)CCC(C#N)c1ccc(C(F)(F)F)c(C(F)(F)F)c1C(C)C.
What is the InChIKey of 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is CLPUYRNRLPPKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2/c1-5-34(16-19-9-7-6-8-10-19)18(4)11-12-20(15-33)21-13-14-22(25(27,28)29)24(26(30,31)32)23(21)17(2)3/h6-10,13-14,17-18,20H,5,11-12,16H2,1-4H3.
What are the key properties of 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile?
5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 484.53 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(ethyl)amino]-2-[2-propan-2-yl-3,4-bis(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 19384662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).