4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol

C23H22F3N5O3 — CID 67283589

IUPAC4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol
SMILESC=CCOc1cccc(Nc2nc(NC3(c4ccc(O)cc4)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C23H22F3N5O3/c1-2-12-33-18-5-3-4-16(13-18)27-19-28-20(30-21(29-19)34-14-23(24,25)26)31-22(10-11-22)15-6-8-17(32)9-7-15/h2-9,13,32H,1,10-12,14H2,(H2,27,28,29,30,31)
InChIKeyRXMUKUYCCNSFQR-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.93
Rot. Bonds10

About 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol

4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol (PubChem CID 67283589) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol.

Molecular Properties

Compound Name4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol
PubChem CID67283589
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol
SMILESC=CCOc1cccc(Nc2nc(NC3(c4ccc(O)cc4)CC3)nc(OCC(F)(F)F)n2)c1
InChIInChI=1S/C23H22F3N5O3/c1-2-12-33-18-5-3-4-16(13-18)27-19-28-20(30-21(29-19)34-14-23(24,25)26)31-22(10-11-22)15-6-8-17(32)9-7-15/h2-9,13,32H,1,10-12,14H2,(H2,27,28,29,30,31)
InChIKeyRXMUKUYCCNSFQR-UHFFFAOYSA-N
XLogP4.93
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol?
The IUPAC name of 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol (CID 67283589) is 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol.
What is the SMILES notation for 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol?
The canonical SMILES for 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol is C=CCOc1cccc(Nc2nc(NC3(c4ccc(O)cc4)CC3)nc(OCC(F)(F)F)n2)c1.
What is the InChIKey of 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol?
The InChIKey is RXMUKUYCCNSFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-2-12-33-18-5-3-4-16(13-18)27-19-28-20(30-21(29-19)34-14-23(24,25)26)31-22(10-11-22)15-6-8-17(32)9-7-15/h2-9,13,32H,1,10-12,14H2,(H2,27,28,29,30,31).
What are the key properties of 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol?
4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol has a molecular weight of 473.46 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-(3-prop-2-enoxyanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]cyclopropyl]phenol is sourced from PubChem (CID 67283589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).