(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile

C23H25FN2 — CID 144775741

IUPAC(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(CCc2ccccc2)cc(C(C)(C)F)c1
InChIInChI=1S/C23H25FN2/c1-5-21(22(16-25)26-4)19-13-18(14-20(15-19)23(2,3)24)12-11-17-9-7-6-8-10-17/h5-10,13-15,26H,1,11-12H2,2-4H3/b22-21+
InChIKeyBYYDTMKWISDXRM-QURGRASLSA-N
MW348.47 g/mol
LogP5.32
Rot. Bonds7

About (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile

(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile (PubChem CID 144775741) has the molecular formula C23H25FN2 and a molecular weight of 348.47 g/mol. Its IUPAC name is (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile
PubChem CID144775741
Molecular FormulaC23H25FN2
Molecular Weight348.47 g/mol
Exact Mass348.20
IUPAC Name(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile
SMILESC=C/C(=C(/C#N)NC)c1cc(CCc2ccccc2)cc(C(C)(C)F)c1
InChIInChI=1S/C23H25FN2/c1-5-21(22(16-25)26-4)19-13-18(14-20(15-19)23(2,3)24)12-11-17-9-7-6-8-10-17/h5-10,13-15,26H,1,11-12H2,2-4H3/b22-21+
InChIKeyBYYDTMKWISDXRM-QURGRASLSA-N
XLogP5.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The IUPAC name of (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile (CID 144775741) is (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile.
What is the SMILES notation for (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The canonical SMILES for (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile is C=C/C(=C(/C#N)NC)c1cc(CCc2ccccc2)cc(C(C)(C)F)c1.
What is the InChIKey of (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile?
The InChIKey is BYYDTMKWISDXRM-QURGRASLSA-N. The full InChI is InChI=1S/C23H25FN2/c1-5-21(22(16-25)26-4)19-13-18(14-20(15-19)23(2,3)24)12-11-17-9-7-6-8-10-17/h5-10,13-15,26H,1,11-12H2,2-4H3/b22-21+.
What are the key properties of (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile?
(2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile has a molecular weight of 348.47 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[3-(2-fluoropropan-2-yl)-5-(2-phenylethyl)phenyl]-2-(methylamino)penta-2,4-dienenitrile is sourced from PubChem (CID 144775741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).