5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile

C24H29F3N2 — CID 21181834

IUPAC5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
SMILESCC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C24H29F3N2/c1-18(2)23(17-28,21-12-8-9-13-22(21)24(25,26)27)15-14-19(3)29(4)16-20-10-6-5-7-11-20/h5-13,18-19H,14-16H2,1-4H3
InChIKeyHNAJYTMVBQEQSJ-UHFFFAOYSA-N
MW402.50 g/mol
LogP6.42
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile

5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile (PubChem CID 21181834) has the molecular formula C24H29F3N2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
PubChem CID21181834
Molecular FormulaC24H29F3N2
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
SMILESCC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C24H29F3N2/c1-18(2)23(17-28,21-12-8-9-13-22(21)24(25,26)27)15-14-19(3)29(4)16-20-10-6-5-7-11-20/h5-13,18-19H,14-16H2,1-4H3
InChIKeyHNAJYTMVBQEQSJ-UHFFFAOYSA-N
XLogP6.42
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.50
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
CID 21181158
5-[benzyl(propan-2-yl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]pentanenitrile
CID 54293439
5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181633
5-[benzyl(methyl)amino]-2-(2,6-dichlorophenyl)-2-propan-2-ylheptanenitrile
CID 21181465
N-benzyl-N-methylbutan-2-amine
CID 15496809
5-[benzyl(methyl)amino]-2-(2,6-dibromophenyl)-2-propan-2-ylheptanenitrile
CID 21181549
5-[benzyl(methyl)amino]-2-(2-chlorophenyl)-2-cyclohexylhexanenitrile
CID 21181374
5-[benzyl(methyl)amino]-2-cyclopentyl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
CID 21181361
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
2-(2,6-dibromophenyl)-5-[methyl(2-phenylethyl)amino]-2-propan-2-ylhexanenitrile
CID 21180965
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile (CID 21181834) is 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile is CC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile?
The InChIKey is HNAJYTMVBQEQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2/c1-18(2)23(17-28,21-12-8-9-13-22(21)24(25,26)27)15-14-19(3)29(4)16-20-10-6-5-7-11-20/h5-13,18-19H,14-16H2,1-4H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile?
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile has a molecular weight of 402.50 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile is sourced from PubChem (CID 21181834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).