2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile

C20H16F3N5O — CID 156850621

IUPAC2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
SMILESN#Cc1ccc2c(c1F)CC(F)(F)C2.[H]/N=C(\c1cnco1)c1cc(N)ccc1N
InChIInChI=1S/C10H6F3N.C10H10N4O/c11-9-7(5-14)2-1-6-3-10(12,13)4-8(6)9;11-6-1-2-8(12)7(3-6)10(13)9-4-14-5-15-9/h1-2H,3-4H2;1-5,13H,11-12H2/b;13-10-
InChIKeyQYEHKAFWHABHHZ-MUGUWCKXSA-N
MW399.38 g/mol
LogP3.69
Rot. Bonds2

About 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile

2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile (PubChem CID 156850621) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile.

Molecular Properties

Compound Name2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
PubChem CID156850621
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile
SMILESN#Cc1ccc2c(c1F)CC(F)(F)C2.[H]/N=C(\c1cnco1)c1cc(N)ccc1N
InChIInChI=1S/C10H6F3N.C10H10N4O/c11-9-7(5-14)2-1-6-3-10(12,13)4-8(6)9;11-6-1-2-8(12)7(3-6)10(13)9-4-14-5-15-9/h1-2H,3-4H2;1-5,13H,11-12H2/b;13-10-
InChIKeyQYEHKAFWHABHHZ-MUGUWCKXSA-N
XLogP3.69
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?
The IUPAC name of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile (CID 156850621) is 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile.
What is the SMILES notation for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?
The canonical SMILES for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile is N#Cc1ccc2c(c1F)CC(F)(F)C2.[H]/N=C(\c1cnco1)c1cc(N)ccc1N.
What is the InChIKey of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?
The InChIKey is QYEHKAFWHABHHZ-MUGUWCKXSA-N. The full InChI is InChI=1S/C10H6F3N.C10H10N4O/c11-9-7(5-14)2-1-6-3-10(12,13)4-8(6)9;11-6-1-2-8(12)7(3-6)10(13)9-4-14-5-15-9/h1-2H,3-4H2;1-5,13H,11-12H2/b;13-10-.
What are the key properties of 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile?
2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 3.69, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-oxazole-5-carboximidoyl)benzene-1,4-diamine;2,2,4-trifluoro-1,3-dihydroindene-5-carbonitrile is sourced from PubChem (CID 156850621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).