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

C18H20F3NO2 — CID 143379448

IUPACN-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
InChIInChI=1S/C18H20F3NO2/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/h5-6,8-12,24H,1-2,7H2,3-4H3/b15-8+
InChIKeyIMXVQXPUTMFEPY-OVCLIPMQSA-N
MW339.36 g/mol
LogP4.17
Rot. Bonds6

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

N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (PubChem CID 143379448) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide.

Molecular Properties

Compound NameN-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide
PubChem CID143379448
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC NameN-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
InChIInChI=1S/C18H20F3NO2/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/h5-6,8-12,24H,1-2,7H2,3-4H3/b15-8+
InChIKeyIMXVQXPUTMFEPY-OVCLIPMQSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 54.17
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 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 N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide (CID 143379448) is 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 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 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.
What is the InChIKey of N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
The InChIKey is IMXVQXPUTMFEPY-OVCLIPMQSA-N. The full InChI is InChI=1S/C18H20F3NO2/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/h5-6,8-12,24H,1-2,7H2,3-4H3/b15-8+.
What are the key properties of N-ethyl-N-[(3E)-hexa-1,3,5-trien-3-yl]-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzamide?
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 339.36 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143379448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).