4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol

C22H25F3N6O — CID 117091281

IUPAC4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCCN(CC)c1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-13-15-5-11-18(32)12-6-15)28-20(30-21)27-17-9-7-16(8-10-17)22(23,24)25/h5-12,32H,3-4,13-14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyYDFIKZLNNQJPCV-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.84
Rot. Bonds9

About 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 117091281) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID117091281
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCCN(CC)c1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-13-15-5-11-18(32)12-6-15)28-20(30-21)27-17-9-7-16(8-10-17)22(23,24)25/h5-12,32H,3-4,13-14H2,1-2H3,(H2,26,27,28,29,30)
InChIKeyYDFIKZLNNQJPCV-UHFFFAOYSA-N
XLogP4.84
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 117091281) is 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is CCN(CC)c1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is YDFIKZLNNQJPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O/c1-3-31(4-2)21-29-19(26-14-13-15-5-11-18(32)12-6-15)28-20(30-21)27-17-9-7-16(8-10-17)22(23,24)25/h5-12,32H,3-4,13-14H2,1-2H3,(H2,26,27,28,29,30).
What are the key properties of 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 446.48 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(diethylamino)-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 117091281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).