2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C21H14F6N4O5 — CID 87964985

IUPAC2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccco1)CCc1cnccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H12N4O.2C2HF3O2/c18-8-13-15(14-2-1-7-22-14)12-4-3-10-9-20-6-5-11(10)16(12)21-17(13)19;2*3-2(4,5)1(6)7/h1-2,5-7,9H,3-4H2,(H2,19,21);2*(H,6,7)
InChIKeyKITQDJAGHHFNNQ-UHFFFAOYSA-N
MW516.35 g/mol
LogP4.22
Rot. Bonds1

About 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87964985) has the molecular formula C21H14F6N4O5 and a molecular weight of 516.35 g/mol. Its IUPAC name is 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
PubChem CID87964985
Molecular FormulaC21H14F6N4O5
Molecular Weight516.35 g/mol
Exact Mass516.09
IUPAC Name2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
SMILESN#Cc1c(N)nc2c(c1-c1ccco1)CCc1cnccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H12N4O.2C2HF3O2/c18-8-13-15(14-2-1-7-22-14)12-4-3-10-9-20-6-5-11(10)16(12)21-17(13)19;2*3-2(4,5)1(6)7/h1-2,5-7,9H,3-4H2,(H2,19,21);2*(H,6,7)
InChIKeyKITQDJAGHHFNNQ-UHFFFAOYSA-N
XLogP4.22
TPSA163.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87964985) is 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is N#Cc1c(N)nc2c(c1-c1ccco1)CCc1cnccc1-2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KITQDJAGHHFNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O.2C2HF3O2/c18-8-13-15(14-2-1-7-22-14)12-4-3-10-9-20-6-5-11(10)16(12)21-17(13)19;2*3-2(4,5)1(6)7/h1-2,5-7,9H,3-4H2,(H2,19,21);2*(H,6,7).
What are the key properties of 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?
2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 516.35 g/mol, XLogP of 4.22, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(furan-2-yl)-5,6-dihydro-1,8-phenanthroline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87964985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).