2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile

C13H15F2N4O3P — CID 122365505

IUPAC2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile
SMILESCCOP(=O)(OCC)c1c(N)c(C#N)c(N)c(C#N)c1C(F)F
InChIInChI=1S/C13H15F2N4O3P/c1-3-21-23(20,22-4-2)12-9(13(14)15)7(5-16)10(18)8(6-17)11(12)19/h13H,3-4,18-19H2,1-2H3
InChIKeyFIDUEZXKEMSFJJ-UHFFFAOYSA-N
MW344.26 g/mol
LogP2.42
Rot. Bonds6

About 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile

2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 122365505) has the molecular formula C13H15F2N4O3P and a molecular weight of 344.26 g/mol. Its IUPAC name is 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile
PubChem CID122365505
Molecular FormulaC13H15F2N4O3P
Molecular Weight344.26 g/mol
Exact Mass344.08
IUPAC Name2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile
SMILESCCOP(=O)(OCC)c1c(N)c(C#N)c(N)c(C#N)c1C(F)F
InChIInChI=1S/C13H15F2N4O3P/c1-3-21-23(20,22-4-2)12-9(13(14)15)7(5-16)10(18)8(6-17)11(12)19/h13H,3-4,18-19H2,1-2H3
InChIKeyFIDUEZXKEMSFJJ-UHFFFAOYSA-N
XLogP2.42
TPSA135.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-cyano-3-diethoxyphosphoryl-6-(4-fluorophenyl)-4-methylsulfanylpyran-2-ylidene]azanium tetrafluoroborate
CID 15833053
ethyl 4-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
CID 134654457
ethyl 3-cyano-2-(difluoromethyl)-4-sulfanylbenzoate
CID 134643710
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 134685984
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
3,4-bis(diethoxyphosphoryl)-2,5-diethynylthiophene
CID 102355246
[amino(ethoxy)phosphoryl]formonitrile
CID 15249953
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile (CID 122365505) is 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile is CCOP(=O)(OCC)c1c(N)c(C#N)c(N)c(C#N)c1C(F)F.
What is the InChIKey of 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile?
The InChIKey is FIDUEZXKEMSFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N4O3P/c1-3-21-23(20,22-4-2)12-9(13(14)15)7(5-16)10(18)8(6-17)11(12)19/h13H,3-4,18-19H2,1-2H3.
What are the key properties of 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile?
2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 344.26 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-diethoxyphosphoryl-6-(difluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 122365505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).