(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

C27H36F4N2O — CID 178040557

IUPAC(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.CCC/C=C/C(F)=C\C=C(/C)N
InChIInChI=1S/C17H20F3NO.C10H16FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-3-4-5-6-10(11)8-7-9(2)12/h3,7-8,11H,4-6,9-10H2,1-2H3;5-8H,3-4,12H2,1-2H3/b7-3-,12-11+,13-8-;6-5+,9-7+,10-8+
InChIKeyUOHGQVGBSLZCJW-SMFCXHTHSA-N
MW480.59 g/mol
LogP8.47
Rot. Bonds8

About (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole

(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (PubChem CID 178040557) has the molecular formula C27H36F4N2O and a molecular weight of 480.59 g/mol. Its IUPAC name is (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.

Molecular Properties

Compound Name(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
PubChem CID178040557
Molecular FormulaC27H36F4N2O
Molecular Weight480.59 g/mol
Exact Mass480.28
IUPAC Name(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.CCC/C=C/C(F)=C\C=C(/C)N
InChIInChI=1S/C17H20F3NO.C10H16FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-3-4-5-6-10(11)8-7-9(2)12/h3,7-8,11H,4-6,9-10H2,1-2H3;5-8H,3-4,12H2,1-2H3/b7-3-,12-11+,13-8-;6-5+,9-7+,10-8+
InChIKeyUOHGQVGBSLZCJW-SMFCXHTHSA-N
XLogP8.47
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

5-ethyl-6-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)ethyl]-1H-pyridin-2-one
CID 454798
4-Methyl-5-(2-methylidenebut-3-enyl)-2-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole
CID 134580655
(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051575
(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051651
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
CID 177051807
2-methoxy-1H-pyridin-4-one;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040375
4-fluoroaniline;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040495
(1E,3Z)-2-fluoro-3-[5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazol-2-yl]hexa-1,3-dien-1-amine
CID 162558482
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine
CID 177051349
(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051577
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The IUPAC name of (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole (CID 178040557) is (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole.
What is the SMILES notation for (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The canonical SMILES for (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1nc2c(o1)CCCC2.CCC/C=C/C(F)=C\C=C(/C)N.
What is the InChIKey of (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
The InChIKey is UOHGQVGBSLZCJW-SMFCXHTHSA-N. The full InChI is InChI=1S/C17H20F3NO.C10H16FN/c1-3-7-12(11-13(8-4-2)17(18,19)20)16-21-14-9-5-6-10-15(14)22-16;1-3-4-5-6-10(11)8-7-9(2)12/h3,7-8,11H,4-6,9-10H2,1-2H3;5-8H,3-4,12H2,1-2H3/b7-3-,12-11+,13-8-;6-5+,9-7+,10-8+.
What are the key properties of (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole?
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole has a molecular weight of 480.59 g/mol, XLogP of 8.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole is sourced from PubChem (CID 178040557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).