2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile

C16H11F2N3O — CID 2839144

IUPAC2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-8-1-3-10(13(18)5-8)15-11-4-2-9(20)6-14(11)22-16(21)12(15)7-19/h1-6,15H,20-21H2
InChIKeyOCHFAZCCFZCRGP-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.77
Rot. Bonds1

About 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile

2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile (PubChem CID 2839144) has the molecular formula C16H11F2N3O and a molecular weight of 299.28 g/mol. Its IUPAC name is 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile
PubChem CID2839144
Molecular FormulaC16H11F2N3O
Molecular Weight299.28 g/mol
Exact Mass299.09
IUPAC Name2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F
InChIInChI=1S/C16H11F2N3O/c17-8-1-3-10(13(18)5-8)15-11-4-2-9(20)6-14(11)22-16(21)12(15)7-19/h1-6,15H,20-21H2
InChIKeyOCHFAZCCFZCRGP-UHFFFAOYSA-N
XLogP2.77
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile?
The IUPAC name of 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile (CID 2839144) is 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile?
The canonical SMILES for 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(F)cc1F.
What is the InChIKey of 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile?
The InChIKey is OCHFAZCCFZCRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2N3O/c17-8-1-3-10(13(18)5-8)15-11-4-2-9(20)6-14(11)22-16(21)12(15)7-19/h1-6,15H,20-21H2.
What are the key properties of 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile?
2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile has a molecular weight of 299.28 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diamino-4-(2,4-difluorophenyl)-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2839144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).