3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol

C13H13ClF3N5O2 — CID 155667025

IUPAC3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(Cl)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13ClF3N5O2/c14-10-20-11(18-5-9(24)6-23)22-12(21-10)19-8-3-1-2-7(4-8)13(15,16)17/h1-4,9,23-24H,5-6H2,(H2,18,19,20,21,22)
InChIKeyCKDNOQBTWXLCCT-UHFFFAOYSA-N
MW363.73 g/mol
LogP2.05
Rot. Bonds6

About 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol

3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol (PubChem CID 155667025) has the molecular formula C13H13ClF3N5O2 and a molecular weight of 363.73 g/mol. Its IUPAC name is 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
PubChem CID155667025
Molecular FormulaC13H13ClF3N5O2
Molecular Weight363.73 g/mol
Exact Mass363.07
IUPAC Name3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
SMILESOCC(O)CNc1nc(Cl)nc(Nc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C13H13ClF3N5O2/c14-10-20-11(18-5-9(24)6-23)22-12(21-10)19-8-3-1-2-7(4-8)13(15,16)17/h1-4,9,23-24H,5-6H2,(H2,18,19,20,21,22)
InChIKeyCKDNOQBTWXLCCT-UHFFFAOYSA-N
XLogP2.05
TPSA103.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.73
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol with MolForge

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Related Compounds

3-[[4,6-bis[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]-methylamino]propane-1,2-diol
CID 159928427
6-chloro-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80762662
3-[[4-[4-[[4,6-bis(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]anilino]-6-(2,3-dihydroxypropylamino)-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 21351792
(2S)-3-[[4-[[2-(trifluoromethyl)-4-pyridinyl]amino]-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol
CID 159087837
3-[3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]propane-1,2-diol
CID 168593889
6-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-4-N-[[3-(trifluoromethyl)phenyl]methyl]-1,3,5-triazine-2,4,6-triamine
CID 58040119
6-chloro-2-N-(3-chlorophenyl)-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 53418673
3-[[6-amino-4-(trifluoromethyl)-2-pyridinyl]amino]propane-1,2-diol
CID 102718825
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
4-chloro-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 87442280
2-[[2-[3-(trifluoromethyl)anilino]quinazolin-4-yl]amino]ethanol
CID 50944549
6-N-[[4-(dimethylamino)phenyl]methyl]-4-N-[(4-fluorophenyl)methyl]-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 58040283

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The IUPAC name of 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol (CID 155667025) is 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol.
What is the SMILES notation for 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The canonical SMILES for 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol is OCC(O)CNc1nc(Cl)nc(Nc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
The InChIKey is CKDNOQBTWXLCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N5O2/c14-10-20-11(18-5-9(24)6-23)22-12(21-10)19-8-3-1-2-7(4-8)13(15,16)17/h1-4,9,23-24H,5-6H2,(H2,18,19,20,21,22).
What are the key properties of 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol?
3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol has a molecular weight of 363.73 g/mol, XLogP of 2.05, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]propane-1,2-diol is sourced from PubChem (CID 155667025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).