2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline

C59H40ClF13N6O4 — CID 159421178

IUPAC2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline
SMILESNc1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1.O=C(Cl)c1cccc(F)c1F.O=C(Nc1ccc(-c2c(C(F)(F)F)cc3n2CCCC3)cc1)c1cccc(F)c1F.O=[N+]([O-])c1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1
InChIInChI=1S/C22H17F5N2O.C15H9F3N2O2.C15H11F3N2.C7H3ClF2O/c23-18-6-3-5-16(19(18)24)21(30)28-14-9-7-13(8-10-14)20-17(22(25,26)27)12-15-4-1-2-11-29(15)20;16-15(17,18)13-9-12-3-1-2-8-19(12)14(13)10-4-6-11(7-5-10)20(21)22;16-15(17,18)13-9-12-3-1-2-8-20(12)14(13)10-4-6-11(19)7-5-10;8-7(11)4-2-1-3-5(9)6(4)10/h3,5-10,12H,1-2,4,11H2,(H,28,30);1-9H;1-9H,19H2;1-3H
InChIKeyLPUBNFJRTDEOEB-UHFFFAOYSA-N
MW1179.43 g/mol
LogP17.13
Rot. Bonds7

About 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline

2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline (PubChem CID 159421178) has the molecular formula C59H40ClF13N6O4 and a molecular weight of 1179.43 g/mol. Its IUPAC name is 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline.

Molecular Properties

Compound Name2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline
PubChem CID159421178
Molecular FormulaC59H40ClF13N6O4
Molecular Weight1179.43 g/mol
Exact Mass1178.26
IUPAC Name2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline
SMILESNc1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1.O=C(Cl)c1cccc(F)c1F.O=C(Nc1ccc(-c2c(C(F)(F)F)cc3n2CCCC3)cc1)c1cccc(F)c1F.O=[N+]([O-])c1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1
InChIInChI=1S/C22H17F5N2O.C15H9F3N2O2.C15H11F3N2.C7H3ClF2O/c23-18-6-3-5-16(19(18)24)21(30)28-14-9-7-13(8-10-14)20-17(22(25,26)27)12-15-4-1-2-11-29(15)20;16-15(17,18)13-9-12-3-1-2-8-19(12)14(13)10-4-6-11(7-5-10)20(21)22;16-15(17,18)13-9-12-3-1-2-8-20(12)14(13)10-4-6-11(19)7-5-10;8-7(11)4-2-1-3-5(9)6(4)10/h3,5-10,12H,1-2,4,11H2,(H,28,30);1-9H;1-9H,19H2;1-3H
InChIKeyLPUBNFJRTDEOEB-UHFFFAOYSA-N
XLogP17.13
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.43
LogP ≤ 517.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline?
The IUPAC name of 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline (CID 159421178) is 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline.
What is the SMILES notation for 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline?
The canonical SMILES for 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline is Nc1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1.O=C(Cl)c1cccc(F)c1F.O=C(Nc1ccc(-c2c(C(F)(F)F)cc3n2CCCC3)cc1)c1cccc(F)c1F.O=[N+]([O-])c1ccc(-c2c(C(F)(F)F)cc3ccccn23)cc1.
What is the InChIKey of 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline?
The InChIKey is LPUBNFJRTDEOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N2O.C15H9F3N2O2.C15H11F3N2.C7H3ClF2O/c23-18-6-3-5-16(19(18)24)21(30)28-14-9-7-13(8-10-14)20-17(22(25,26)27)12-15-4-1-2-11-29(15)20;16-15(17,18)13-9-12-3-1-2-8-19(12)14(13)10-4-6-11(7-5-10)20(21)22;16-15(17,18)13-9-12-3-1-2-8-20(12)14(13)10-4-6-11(19)7-5-10;8-7(11)4-2-1-3-5(9)6(4)10/h3,5-10,12H,1-2,4,11H2,(H,28,30);1-9H;1-9H,19H2;1-3H.
What are the key properties of 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline?
2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline has a molecular weight of 1179.43 g/mol, XLogP of 17.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluorobenzoyl chloride;2,3-difluoro-N-[4-[2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-3-yl]phenyl]benzamide;3-(4-nitrophenyl)-2-(trifluoromethyl)indolizine;4-[2-(trifluoromethyl)indolizin-3-yl]aniline is sourced from PubChem (CID 159421178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).