5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile

C24H31FN2 — CID 21181633

IUPAC5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C(C)C
InChIInChI=1S/C24H31FN2/c1-5-27(17-21-11-7-6-8-12-21)20(4)15-16-24(18-26,19(2)3)22-13-9-10-14-23(22)25/h6-14,19-20H,5,15-17H2,1-4H3
InChIKeyARFVQYJHKYHUEJ-UHFFFAOYSA-N
MW366.52 g/mol
LogP5.93
Rot. Bonds9

About 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile

5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile (PubChem CID 21181633) has the molecular formula C24H31FN2 and a molecular weight of 366.52 g/mol. Its IUPAC name is 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile.

Molecular Properties

Compound Name5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
PubChem CID21181633
Molecular FormulaC24H31FN2
Molecular Weight366.52 g/mol
Exact Mass366.25
IUPAC Name5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
SMILESCCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C(C)C
InChIInChI=1S/C24H31FN2/c1-5-27(17-21-11-7-6-8-12-21)20(4)15-16-24(18-26,19(2)3)22-13-9-10-14-23(22)25/h6-14,19-20H,5,15-17H2,1-4H3
InChIKeyARFVQYJHKYHUEJ-UHFFFAOYSA-N
XLogP5.93
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.52
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[benzyl(ethyl)amino]-2-[2,6-bis(trifluoromethyl)phenyl]-2-propan-2-ylhexanenitrile
CID 21181158
5-[benzyl(propyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylpentanenitrile
CID 21181154
5-[benzyl(methyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]hexanenitrile
CID 21181834
5-[benzyl(methyl)amino]-2-(3,4-difluorophenyl)-2-propan-2-ylhexanenitrile
CID 21181503
benzyl-[4-cyano-4-(2-fluorophenyl)-5-methylhexyl]-ethyl-methylazanium
CID 21181474
5-[benzyl(propyl)amino]-2-(2-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70241931
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
3-[benzyl(methyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile
CID 19384647
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
5-[benzyl(propyl)amino]-2-(4-bromophenyl)-2-propan-2-ylheptanenitrile
CID 70244198
2-(2-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393631

Frequently Asked Questions

What is the IUPAC name of 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The IUPAC name of 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile (CID 21181633) is 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile.
What is the SMILES notation for 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The canonical SMILES for 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile is CCN(Cc1ccccc1)C(C)CCC(C#N)(c1ccccc1F)C(C)C.
What is the InChIKey of 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
The InChIKey is ARFVQYJHKYHUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2/c1-5-27(17-21-11-7-6-8-12-21)20(4)15-16-24(18-26,19(2)3)22-13-9-10-14-23(22)25/h6-14,19-20H,5,15-17H2,1-4H3.
What are the key properties of 5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile?
5-[benzyl(ethyl)amino]-2-(2-fluorophenyl)-2-propan-2-ylhexanenitrile has a molecular weight of 366.52 g/mol, XLogP of 5.93, 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-fluorophenyl)-2-propan-2-ylhexanenitrile is sourced from PubChem (CID 21181633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).