5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine

C25H26F5NO — CID 178040316

IUPAC5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2Cc2ccc(F)cc2)OC1
InChIInChI=1S/C25H26F5NO/c1-3-6-18(25(28,29)30)14-20(21(27)4-2)22-15-32-23-8-5-7-17(24(23)31-22)13-16-9-11-19(26)12-10-16/h4,6,9-12,14,17H,3,5,7-8,13,15H2,1-2H3/b18-6-,20-14+,21-4+
InChIKeyBGFNGAUTFURJOP-ICABXOFISA-N
MW451.48 g/mol
LogP7.55
Rot. Bonds6

About 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine

5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine (PubChem CID 178040316) has the molecular formula C25H26F5NO and a molecular weight of 451.48 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine
PubChem CID178040316
Molecular FormulaC25H26F5NO
Molecular Weight451.48 g/mol
Exact Mass451.19
IUPAC Name5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine
SMILESC/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2Cc2ccc(F)cc2)OC1
InChIInChI=1S/C25H26F5NO/c1-3-6-18(25(28,29)30)14-20(21(27)4-2)22-15-32-23-8-5-7-17(24(23)31-22)13-16-9-11-19(26)12-10-16/h4,6,9-12,14,17H,3,5,7-8,13,15H2,1-2H3/b18-6-,20-14+,21-4+
InChIKeyBGFNGAUTFURJOP-ICABXOFISA-N
XLogP7.55
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.48
LogP ≤ 57.55
H-Bond Donors ≤ 50
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 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine (CID 178040316) is 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)C1=NC2=C(CCCC2Cc2ccc(F)cc2)OC1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine?
The InChIKey is BGFNGAUTFURJOP-ICABXOFISA-N. The full InChI is InChI=1S/C25H26F5NO/c1-3-6-18(25(28,29)30)14-20(21(27)4-2)22-15-32-23-8-5-7-17(24(23)31-22)13-16-9-11-19(26)12-10-16/h4,6,9-12,14,17H,3,5,7-8,13,15H2,1-2H3/b18-6-,20-14+,21-4+.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine?
5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine has a molecular weight of 451.48 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-5,6,7,8-tetrahydro-2H-1,4-benzoxazine is sourced from PubChem (CID 178040316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).