5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile

C27H35F3N2 — CID 19384670

IUPAC5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(CC)CCc1ccccc1
InChIInChI=1S/C27H35F3N2/c1-5-23(32(6-2)19-17-22-12-8-7-9-13-22)16-18-26(20-31,21(3)4)24-14-10-11-15-25(24)27(28,29)30/h7-15,21,23H,5-6,16-19H2,1-4H3
InChIKeyNASBLBIXVVUZTM-UHFFFAOYSA-N
MW444.59 g/mol
LogP7.25
Rot. Bonds11

About 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile

5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile (PubChem CID 19384670) has the molecular formula C27H35F3N2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile.

Molecular Properties

Compound Name5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
PubChem CID19384670
Molecular FormulaC27H35F3N2
Molecular Weight444.59 g/mol
Exact Mass444.28
IUPAC Name5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile
SMILESCCC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(CC)CCc1ccccc1
InChIInChI=1S/C27H35F3N2/c1-5-23(32(6-2)19-17-22-12-8-7-9-13-22)16-18-26(20-31,21(3)4)24-14-10-11-15-25(24)27(28,29)30/h7-15,21,23H,5-6,16-19H2,1-4H3
InChIKeyNASBLBIXVVUZTM-UHFFFAOYSA-N
XLogP7.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The IUPAC name of 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile (CID 19384670) is 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile.
What is the SMILES notation for 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The canonical SMILES for 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile is CCC(CCC(C#N)(c1ccccc1C(F)(F)F)C(C)C)N(CC)CCc1ccccc1.
What is the InChIKey of 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
The InChIKey is NASBLBIXVVUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2/c1-5-23(32(6-2)19-17-22-12-8-7-9-13-22)16-18-26(20-31,21(3)4)24-14-10-11-15-25(24)27(28,29)30/h7-15,21,23H,5-6,16-19H2,1-4H3.
What are the key properties of 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile?
5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile has a molecular weight of 444.59 g/mol, XLogP of 7.25, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2-phenylethyl)amino]-2-propan-2-yl-2-[2-(trifluoromethyl)phenyl]heptanenitrile is sourced from PubChem (CID 19384670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).