ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide

C20H26F3NO2 — CID 143379447

IUPACethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESC=C/C=C(\C=C)N(CC)C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.CC
InChIInChI=1S/C18H20F3NO2.C2H6/c1-5-8-15(6-2)22(7-3)16(23)13-9-11-14(12-10-13)17(4,24)18(19,20)21;1-2/h5-6,8-12,24H,1-2,7H2,3-4H3;1-2H3/b15-8+;
InChIKeyRFOOOMZTVRKCSB-TWNLEINFSA-N
MW369.43 g/mol
LogP5.20
Rot. Bonds6

About ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide

ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 143379447) has the molecular formula C20H26F3NO2 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound Nameethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID143379447
Molecular FormulaC20H26F3NO2
Molecular Weight369.43 g/mol
Exact Mass369.19
IUPAC Nameethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
SMILESC=C/C=C(\C=C)N(CC)C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.CC
InChIInChI=1S/C18H20F3NO2.C2H6/c1-5-8-15(6-2)22(7-3)16(23)13-9-11-14(12-10-13)17(4,24)18(19,20)21;1-2/h5-6,8-12,24H,1-2,7H2,3-4H3;1-2H3/b15-8+;
InChIKeyRFOOOMZTVRKCSB-TWNLEINFSA-N
XLogP5.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.43
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The IUPAC name of ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (CID 143379447) is ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.
What is the SMILES notation for ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The canonical SMILES for ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is C=C/C=C(\C=C)N(CC)C(=O)c1ccc(C(C)(O)C(F)(F)F)cc1.CC.
What is the InChIKey of ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is RFOOOMZTVRKCSB-TWNLEINFSA-N. The full InChI is InChI=1S/C18H20F3NO2.C2H6/c1-5-8-15(6-2)22(7-3)16(23)13-9-11-14(12-10-13)17(4,24)18(19,20)21;1-2/h5-6,8-12,24H,1-2,7H2,3-4H3;1-2H3/b15-8+;.
What are the key properties of ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide has a molecular weight of 369.43 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide is sourced from PubChem (CID 143379447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).