[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium

C18H15F3NO2+ — CID 177329696

IUPAC[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium
SMILESC=Cc1c([N+](=C)O)ccc2c1CCOc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C18H15F3NO2/c1-3-12-14-8-9-24-17-10-11(18(19,20)21)4-5-15(17)13(14)6-7-16(12)22(2)23/h3-7,10,23H,1-2,8-9H2/q+1
InChIKeyIBZLYNJQPPWIMF-UHFFFAOYSA-N
MW334.32 g/mol
LogP4.68
Rot. Bonds2

About [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium

[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium (PubChem CID 177329696) has the molecular formula C18H15F3NO2+ and a molecular weight of 334.32 g/mol. Its IUPAC name is [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium.

Molecular Properties

Compound Name[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium
PubChem CID177329696
Molecular FormulaC18H15F3NO2+
Molecular Weight334.32 g/mol
Exact Mass334.10
IUPAC Name[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium
SMILESC=Cc1c([N+](=C)O)ccc2c1CCOc1cc(C(F)(F)F)ccc1-2
InChIInChI=1S/C18H15F3NO2/c1-3-12-14-8-9-24-17-10-11(18(19,20)21)4-5-15(17)13(14)6-7-16(12)22(2)23/h3-7,10,23H,1-2,8-9H2/q+1
InChIKeyIBZLYNJQPPWIMF-UHFFFAOYSA-N
XLogP4.68
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine
CID 71242630
5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 83397414
2-[6-(trifluoromethyl)-1-benzofuran-3-ylidene]acetic acid
CID 166610069
4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 89103867
methyl 8-(trifluoromethyl)-4,5-dihydro-1H-[1]benzoxepino[5,4-b]pyrrole-2-carboxylate
CID 163547428
benzoic acid;ethane;5-(trifluoromethyl)-2,3-dihydro-1-benzofuran
CID 172603158
(2E)-N-[[4-(methanesulfonamido)phenyl]methyl]-2-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]acetamide
CID 44626024
(3R)-3-bromo-7-(trifluoromethyl)-2,3-dihydrochromen-4-one
CID 177204866
(3E)-1-[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]-3-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]propan-2-one;methane
CID 163799336
benzyl 4-[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]piperidine-1-carboxylate
CID 71242629
N-(1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 68706814
(2Z)-N-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-2-[8-(trifluoromethyl)-3,4-dihydro-2H-1-benzoxepin-5-ylidene]acetamide
CID 68706117

Frequently Asked Questions

What is the IUPAC name of [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium?
The IUPAC name of [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium (CID 177329696) is [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium.
What is the SMILES notation for [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium?
The canonical SMILES for [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium is C=Cc1c([N+](=C)O)ccc2c1CCOc1cc(C(F)(F)F)ccc1-2.
What is the InChIKey of [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium?
The InChIKey is IBZLYNJQPPWIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3NO2/c1-3-12-14-8-9-24-17-10-11(18(19,20)21)4-5-15(17)13(14)6-7-16(12)22(2)23/h3-7,10,23H,1-2,8-9H2/q+1.
What are the key properties of [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium?
[8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium has a molecular weight of 334.32 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-ethenyl-3-(trifluoromethyl)-6,7-dihydrobenzo[d][1]benzoxepin-9-yl]-hydroxy-methylideneazanium is sourced from PubChem (CID 177329696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).