2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline

C13H14F3NO — CID 142147298

IUPAC2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline
SMILESC=C(/C=C(\C)C(F)(F)F)Nc1ccccc1OC
InChIInChI=1S/C13H14F3NO/c1-9(13(14,15)16)8-10(2)17-11-6-4-5-7-12(11)18-3/h4-8,17H,2H2,1,3H3/b9-8+
InChIKeyQRCYCVXSZIUJJP-CMDGGOBGSA-N
MW257.25 g/mol
LogP4.13
Rot. Bonds4

About 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline

2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline (PubChem CID 142147298) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline.

Molecular Properties

Compound Name2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline
PubChem CID142147298
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline
SMILESC=C(/C=C(\C)C(F)(F)F)Nc1ccccc1OC
InChIInChI=1S/C13H14F3NO/c1-9(13(14,15)16)8-10(2)17-11-6-4-5-7-12(11)18-3/h4-8,17H,2H2,1,3H3/b9-8+
InChIKeyQRCYCVXSZIUJJP-CMDGGOBGSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 54.13
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 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline?
The IUPAC name of 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline (CID 142147298) is 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline.
What is the SMILES notation for 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline?
The canonical SMILES for 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline is C=C(/C=C(\C)C(F)(F)F)Nc1ccccc1OC.
What is the InChIKey of 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline?
The InChIKey is QRCYCVXSZIUJJP-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9(13(14,15)16)8-10(2)17-11-6-4-5-7-12(11)18-3/h4-8,17H,2H2,1,3H3/b9-8+.
What are the key properties of 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline?
2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline has a molecular weight of 257.25 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]aniline is sourced from PubChem (CID 142147298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).