[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate

C22H14BClF7NO — CID 23411942

IUPAC[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
SMILESFC(F)(F)c1cccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)c1.F[B-](F)(F)F
InChIInChI=1S/C22H13ClF3NO.BF4/c23-16-10-8-14(9-11-16)21-13-19(18-6-1-2-7-20(18)28-21)27-17-5-3-4-15(12-17)22(24,25)26;2-1(3,4)5/h1-13H;/q;-1/p+1/b27-19+;
InChIKeySMJSQBZETNRJQR-MHJOWNCHSA-O
MW487.61 g/mol
LogP6.39
Rot. Bonds2

About [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate

[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate (PubChem CID 23411942) has the molecular formula C22H14BClF7NO and a molecular weight of 487.61 g/mol. Its IUPAC name is [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
PubChem CID23411942
Molecular FormulaC22H14BClF7NO
Molecular Weight487.61 g/mol
Exact Mass487.07
IUPAC Name[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
SMILESFC(F)(F)c1cccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)c1.F[B-](F)(F)F
InChIInChI=1S/C22H13ClF3NO.BF4/c23-16-10-8-14(9-11-16)21-13-19(18-6-1-2-7-20(18)28-21)27-17-5-3-4-15(12-17)22(24,25)26;2-1(3,4)5/h1-13H;/q;-1/p+1/b27-19+;
InChIKeySMJSQBZETNRJQR-MHJOWNCHSA-O
XLogP6.39
TPSA27.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.61
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
(3-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411881
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
CID 20997881
cyclopentyl-(2-phenylchromen-4-ylidene)azanium tetrafluoroborate
CID 23411858
(4-hydroxyphenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411882
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
2-(4-chlorophenyl)-1-benzofuran-4-ol
CID 71743775
(3-carboxyphenyl)-(6-hydroxy-2-phenylchromen-4-ylidene)azanium perchlorate
CID 20998325

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate?
The IUPAC name of [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate (CID 23411942) is [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate.
What is the SMILES notation for [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate?
The canonical SMILES for [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate is FC(F)(F)c1cccc(/[NH+]=c2\cc(-c3ccc(Cl)cc3)oc3ccccc23)c1.F[B-](F)(F)F.
What is the InChIKey of [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate?
The InChIKey is SMJSQBZETNRJQR-MHJOWNCHSA-O. The full InChI is InChI=1S/C22H13ClF3NO.BF4/c23-16-10-8-14(9-11-16)21-13-19(18-6-1-2-7-20(18)28-21)27-17-5-3-4-15(12-17)22(24,25)26;2-1(3,4)5/h1-13H;/q;-1/p+1/b27-19+;.
What are the key properties of [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate?
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate has a molecular weight of 487.61 g/mol, XLogP of 6.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate is sourced from PubChem (CID 23411942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).