3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde

C18H26FN5O2P2 — CID 170393924

IUPAC3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde
SMILESCCN(CC)c1nc(Nc2cccc(C=O)c2)nc(OCC(C)(P)C(F)P)n1
InChIInChI=1S/C18H26FN5O2P2/c1-4-24(5-2)16-21-15(20-13-8-6-7-12(9-13)10-25)22-17(23-16)26-11-18(3,28)14(19)27/h6-10,14H,4-5,11,27-28H2,1-3H3,(H,20,21,22,23)
InChIKeyXFOSINRJDLMXKJ-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.46
Rot. Bonds10

About 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde

3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde (PubChem CID 170393924) has the molecular formula C18H26FN5O2P2 and a molecular weight of 425.39 g/mol. Its IUPAC name is 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde
PubChem CID170393924
Molecular FormulaC18H26FN5O2P2
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde
SMILESCCN(CC)c1nc(Nc2cccc(C=O)c2)nc(OCC(C)(P)C(F)P)n1
InChIInChI=1S/C18H26FN5O2P2/c1-4-24(5-2)16-21-15(20-13-8-6-7-12(9-13)10-25)22-17(23-16)26-11-18(3,28)14(19)27/h6-10,14H,4-5,11,27-28H2,1-3H3,(H,20,21,22,23)
InChIKeyXFOSINRJDLMXKJ-UHFFFAOYSA-N
XLogP3.46
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-diethyl-4-N-(3-fluorophenyl)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazine-2,4-diamine
CID 157249601
4-N-(3-chlorophenyl)-2-N,2-N-diethyl-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazine-2,4-diamine
CID 158298723
6-chloro-2-N,2-N-diethyl-4-N-(3-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 62868330
6-(2,2-difluoroethoxy)-2-N,2-N,4-N-triethyl-1,3,5-triazine-2,4-diamine
CID 82009098
6-[2-(dimethylamino)-2-methylpropoxy]-2-N,2-N-diethyl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80871928
2-N,2-N-diethyl-6-(1,1,1,3,3-pentafluorobutan-2-yloxy)-4-N-phenyl-1,3,5-triazine-2,4-diamine;4-N-methyl-2-N-(4-nitrophenyl)-6-(2,2,3-trifluorobutoxy)-1,3,5-triazine-2,4-diamine;2-N-(3-methylphenyl)-4-N-prop-2-enyl-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazine-2,4-diamine;4-N-methyl-2-N-phenyl-6-(2,2,3-trifluorobutoxy)-1,3,5-triazine-2,4-diamine;4-N-methyl-2-N-phenyl-6-(1,1,1-trifluoropropan-2-yloxy)-1,3,5-triazine-2,4-diamine
CID 159494297
N,N-diethyl-4-hydrazinyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
CID 80910058
2-N,2-N-diethyl-4-N-(3-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 80755464
4-[2-[4-(diethylamino)phenyl]ethyl]-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 58039876
3-(2-methoxyethylamino)benzaldehyde
CID 88893508
2-N-[1-(benzenesulfonyl)piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 143835283
4-N-[3-(1,1-difluoroethyl)phenyl]-2-N-propan-2-yl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 70992647

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde?
The IUPAC name of 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde (CID 170393924) is 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde is CCN(CC)c1nc(Nc2cccc(C=O)c2)nc(OCC(C)(P)C(F)P)n1.
What is the InChIKey of 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde?
The InChIKey is XFOSINRJDLMXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5O2P2/c1-4-24(5-2)16-21-15(20-13-8-6-7-12(9-13)10-25)22-17(23-16)26-11-18(3,28)14(19)27/h6-10,14H,4-5,11,27-28H2,1-3H3,(H,20,21,22,23).
What are the key properties of 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde?
3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde has a molecular weight of 425.39 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(diethylamino)-6-[3-fluoro-2-methyl-2,3-bis(phosphanyl)propoxy]-1,3,5-triazin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 170393924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).