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Floctafenine

C20H17F3N2O4 — CID 3360

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKeyAPQPGQGAWABJLN-UHFFFAOYSA-N
MW406.36 g/mol
LogP3.51
Rot. Bonds6

About Floctafenine

Floctafenine (PubChem CID 3360) has the molecular formula C20H17F3N2O4 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.

Molecular Properties

Compound NameFloctafenine
PubChem CID3360
Molecular FormulaC20H17F3N2O4
Molecular Weight406.36 g/mol
Exact Mass406.11
IUPAC Name2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate
SMILESO=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
InChIKeyAPQPGQGAWABJLN-UHFFFAOYSA-N
XLogP3.51
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Glafenine
CID 3474
2-{4-[({3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}-2-hydroxyacetic acid
CID 23648483
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Glafenine hydrochloride
CID 3085326
1-(8-Hydroxymethyl-4-o-tolylamino-quinolin-3-yl)-2-methyl-propan-1-one
CID 10246289
3-Butyryl-4-(2-methylphenylamino)-8-hydroxymethylquinoline
CID 10427010
3-Butyryl-4-(2-methylphenylamino)-8-(1-hydroxyethyl)quinoline
CID 11725323
Methyl 3-butyryl-4-(2-methylphenylamino)quinoline-8-carboxylate
CID 11726157

Frequently Asked Questions

What is the IUPAC name of Floctafenine?
The IUPAC name of Floctafenine (CID 3360) is 2,3-dihydroxypropyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate.
What is the SMILES notation for Floctafenine?
The canonical SMILES for Floctafenine is O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of Floctafenine?
The InChIKey is APQPGQGAWABJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25).
What are the key properties of Floctafenine?
Floctafenine has a molecular weight of 406.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Floctafenine is sourced from PubChem (CID 3360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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