2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid

C26H20F6N2O3 — CID 173371322

IUPAC2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid
SMILESCc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=NC(F)(F)CF)cc-3oc2cc1NC(F)(F)CF
InChIInChI=1S/C26H20F6N2O3/c1-13-7-17-21(9-19(13)33-25(29,30)11-27)37-22-10-20(34-26(31,32)12-28)14(2)8-18(22)23(17)15-5-3-4-6-16(15)24(35)36/h3-10,33H,11-12H2,1-2H3,(H,35,36)
InChIKeyNUGFPBVGDVDPNL-UHFFFAOYSA-N
MW522.45 g/mol
LogP6.96
Rot. Bonds7

About 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid

2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid (PubChem CID 173371322) has the molecular formula C26H20F6N2O3 and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid
PubChem CID173371322
Molecular FormulaC26H20F6N2O3
Molecular Weight522.45 g/mol
Exact Mass522.14
IUPAC Name2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid
SMILESCc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=NC(F)(F)CF)cc-3oc2cc1NC(F)(F)CF
InChIInChI=1S/C26H20F6N2O3/c1-13-7-17-21(9-19(13)33-25(29,30)11-27)37-22-10-20(34-26(31,32)12-28)14(2)8-18(22)23(17)15-5-3-4-6-16(15)24(35)36/h3-10,33H,11-12H2,1-2H3,(H,35,36)
InChIKeyNUGFPBVGDVDPNL-UHFFFAOYSA-N
XLogP6.96
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.45
LogP ≤ 56.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(ethylamino)-2,7-dimethyl-6-methyliminoxanthen-9-yl]benzoic acid
CID 144836869
[9-(2-carboxyphenyl)-2,7-dimethyl-6-(1,2,2-trifluoroethylamino)xanthen-3-ylidene]-(1,2,2-trifluoroethyl)azanium hydroxide
CID 173371323
methyl 2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate;hydrochloride
CID 90471804
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
[7-anilino-9-(2-carboxyphenyl)-6-methylxanthen-3-ylidene]-diethylazanium
CID 162019975
benzyl 6-[[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoyl]amino]hexanoate
CID 102005998
(2,5-dioxopyrrolidin-1-yl) acetate;2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoate
CID 159685646
2-[3-[(2,2,2-trifluoroacetyl)amino]-6-(2,2,2-trifluoroacetyl)iminoxanthen-9-yl]benzoic acid
CID 20771807
3-carboxy-4-[2,7-dimethyl-3-(3-sulfanyloxyperoxypropylimino)-6-(3-sulfonatopropylamino)xanthen-9-yl]benzenesulfonate
CID 166571485
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]benzoic acid
CID 4061206

Frequently Asked Questions

What is the IUPAC name of 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid (CID 173371322) is 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid is Cc1cc2c(-c3ccccc3C(=O)O)c3cc(C)c(=NC(F)(F)CF)cc-3oc2cc1NC(F)(F)CF.
What is the InChIKey of 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid?
The InChIKey is NUGFPBVGDVDPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O3/c1-13-7-17-21(9-19(13)33-25(29,30)11-27)37-22-10-20(34-26(31,32)12-28)14(2)8-18(22)23(17)15-5-3-4-6-16(15)24(35)36/h3-10,33H,11-12H2,1-2H3,(H,35,36).
What are the key properties of 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid?
2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid has a molecular weight of 522.45 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-dimethyl-3-(1,1,2-trifluoroethylamino)-6-(1,1,2-trifluoroethylimino)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 173371322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).