5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile

C23H28F2N2 — CID 21181503

IUPAC5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1ccc(F)c(F)c1)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C23H28F2N2/c1-17(2)23(16-26,20-10-11-21(24)22(25)14-20)13-12-18(3)27(4)15-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15H2,1-4H3
InChIKeyUQVQZUNRQYNYNN-UHFFFAOYSA-N
MW370.49 g/mol
LogP5.68
Rot. Bonds8

About 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile

5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile (PubChem CID 21181503) has the molecular formula C23H28F2N2 and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
PubChem CID21181503
Molecular FormulaC23H28F2N2
Molecular Weight370.49 g/mol
Exact Mass370.22
IUPAC Name5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCC(CCC(C#N)(c1ccc(F)c(F)c1)C(C)C)N(C)Cc1ccccc1
InChIInChI=1S/C23H28F2N2/c1-17(2)23(16-26,20-10-11-21(24)22(25)14-20)13-12-18(3)27(4)15-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15H2,1-4H3
InChIKeyUQVQZUNRQYNYNN-UHFFFAOYSA-N
XLogP5.68
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile?
The IUPAC name of 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile (CID 21181503) is 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile?
The canonical SMILES for 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile is CC(CCC(C#N)(c1ccc(F)c(F)c1)C(C)C)N(C)Cc1ccccc1.
What is the InChIKey of 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile?
The InChIKey is UQVQZUNRQYNYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2/c1-17(2)23(16-26,20-10-11-21(24)22(25)14-20)13-12-18(3)27(4)15-19-8-6-5-7-9-19/h5-11,14,17-18H,12-13,15H2,1-4H3.
What are the key properties of 5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile?
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile has a molecular weight of 370.49 g/mol, XLogP of 5.68, 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-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 21181503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).