2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole

C17H22F3N — CID 143460151

IUPAC2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole
SMILESC/C=C\C(=C/C=C(\C)C1=CCC(C(C)(C)C)=N1)C(F)(F)F
InChIInChI=1S/C17H22F3N/c1-6-7-13(17(18,19)20)9-8-12(2)14-10-11-15(21-14)16(3,4)5/h6-10H,11H2,1-5H3/b7-6-,12-8+,13-9+
InChIKeyIFPRCJFRARSXDJ-CYAJVYQESA-N
MW297.36 g/mol
LogP5.77
Rot. Bonds3

About 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole

2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole (PubChem CID 143460151) has the molecular formula C17H22F3N and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole.

Molecular Properties

Compound Name2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole
PubChem CID143460151
Molecular FormulaC17H22F3N
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole
SMILESC/C=C\C(=C/C=C(\C)C1=CCC(C(C)(C)C)=N1)C(F)(F)F
InChIInChI=1S/C17H22F3N/c1-6-7-13(17(18,19)20)9-8-12(2)14-10-11-15(21-14)16(3,4)5/h6-10H,11H2,1-5H3/b7-6-,12-8+,13-9+
InChIKeyIFPRCJFRARSXDJ-CYAJVYQESA-N
XLogP5.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.36
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(6E)-4-tert-butyl-2-(difluoromethyl)-6-ethylidene-3-methyl-5-methylidenepyridine
CID 117618622
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CID 144037320
(3E,5E)-5-cyclopenta-1,4-dien-1-yl-N-[(3E)-4-cyclopropyl-2-methylpenta-1,3-dien-3-yl]-3-(trifluoromethyl)hepta-3,5-dien-2-imine
CID 144037470
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345353
N-[(2E,4E,6E)-1,1,1-trifluoro-2,3,6-trimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153345678
N-[(2E,4E,6E)-6-methyl-3-(trifluoromethyl)deca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345807
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]hexan-2-imine
CID 153346196
2,2-dimethyl-N-[1-(5-prop-1-en-2-ylcyclohepta-1,3,6-trien-1-yl)ethenyl]pentan-3-imine
CID 138668494
N-[(4E,6E)-7-tert-butyl-3-methylidenenona-1,4,6,8-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine
CID 155196334
N-[(3Z,5E,7Z)-5-ethenyldeca-1,3,5,7,9-pentaen-4-yl]-4,4-dimethylpent-1-en-3-imine
CID 170359893
N-[(3Z,5E)-5-ethenyldeca-1,3,5,9-tetraen-4-yl]-4,4-dimethylpent-1-en-3-imine
CID 170359947

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole?
The IUPAC name of 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole (CID 143460151) is 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole.
What is the SMILES notation for 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole?
The canonical SMILES for 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole is C/C=C\C(=C/C=C(\C)C1=CCC(C(C)(C)C)=N1)C(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole?
The InChIKey is IFPRCJFRARSXDJ-CYAJVYQESA-N. The full InChI is InChI=1S/C17H22F3N/c1-6-7-13(17(18,19)20)9-8-12(2)14-10-11-15(21-14)16(3,4)5/h6-10H,11H2,1-5H3/b7-6-,12-8+,13-9+.
What are the key properties of 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole?
2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole has a molecular weight of 297.36 g/mol, XLogP of 5.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(2E,4E,6Z)-5-(trifluoromethyl)octa-2,4,6-trien-2-yl]-3H-pyrrole is sourced from PubChem (CID 143460151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).