5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile

C26H30F6N2 — CID 21181158

IUPAC5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C26H30F6N2/c1-5-34(16-20-10-7-6-8-11-20)19(4)14-15-24(17-33,18(2)3)23-21(25(27,28)29)12-9-13-22(23)26(30,31)32/h6-13,18-19H,5,14-16H2,1-4H3
InChIKeyALKOKXULEMZZTH-UHFFFAOYSA-N
MW484.53 g/mol
LogP7.83
Rot. Bonds9

About 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile

5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile (PubChem CID 21181158) has the molecular formula C26H30F6N2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
PubChem CID21181158
Molecular FormulaC26H30F6N2
Molecular Weight484.53 g/mol
Exact Mass484.23
IUPAC Name5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C
InChIInChI=1S/C26H30F6N2/c1-5-34(16-20-10-7-6-8-11-20)19(4)14-15-24(17-33,18(2)3)23-21(25(27,28)29)12-9-13-22(23)26(30,31)32/h6-13,18-19H,5,14-16H2,1-4H3
InChIKeyALKOKXULEMZZTH-UHFFFAOYSA-N
XLogP7.83
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 ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 54293439
5-[benzyl(ethyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 21181352
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
CID 21181549
5-[benzyl(methyl)amino]-2-(2,6-dichlorophenyl)-2-propan-2-ylheptanenitrile
CID 21181465
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
CID 21180965
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
5-[benzyl(methyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-cyclopropylheptanenitrile
CID 21181512
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile?
The IUPAC name of 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile (CID 21181158) is 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile?
The canonical SMILES for 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile is CCN(Cc1ccccc1)C(C)CCC(C#N)(c1c(C(F)(F)F)cccc1C(F)(F)F)C(C)C.
What is the InChIKey of 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile?
The InChIKey is ALKOKXULEMZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6N2/c1-5-34(16-20-10-7-6-8-11-20)19(4)14-15-24(17-33,18(2)3)23-21(25(27,28)29)12-9-13-22(23)26(30,31)32/h6-13,18-19H,5,14-16H2,1-4H3.
What are the key properties of 5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile?
5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile has a molecular weight of 484.53 g/mol, XLogP of 7.83, 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-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 21181158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).