2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol

C22H24ClFN4O3 — CID 71599711

IUPAC2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C22H24ClFN4O3/c1-22(2,29)17-12-15(6-9-18(17)23)19-26-20(28-21(27-19)30-3)25-11-10-14-4-7-16(8-5-14)31-13-24/h4-9,12,29H,10-11,13H2,1-3H3,(H,25,26,27,28)
InChIKeySCBDVIYMTKNTMB-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.39
Rot. Bonds9

About 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol

2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol (PubChem CID 71599711) has the molecular formula C22H24ClFN4O3 and a molecular weight of 446.91 g/mol. Its IUPAC name is 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
PubChem CID71599711
Molecular FormulaC22H24ClFN4O3
Molecular Weight446.91 g/mol
Exact Mass446.15
IUPAC Name2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol
SMILESCOc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1
InChIInChI=1S/C22H24ClFN4O3/c1-22(2,29)17-12-15(6-9-18(17)23)19-26-20(28-21(27-19)30-3)25-11-10-14-4-7-16(8-5-14)31-13-24/h4-9,12,29H,10-11,13H2,1-3H3,(H,25,26,27,28)
InChIKeySCBDVIYMTKNTMB-UHFFFAOYSA-N
XLogP4.39
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 71599355
CID 71599355
CID 71599356
CID 71599356
CID 71599447
CID 71599447
CID 71599625
CID 71599625
CID 71599709
CID 71599709
CID 118986973
CID 118986973
CID 118986974
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CID 155556045
CID 155556045

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol (CID 71599711) is 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol is COc1nc(NCCc2ccc(OCF)cc2)nc(-c2ccc(Cl)c(C(C)(C)O)c2)n1.
What is the InChIKey of 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
The InChIKey is SCBDVIYMTKNTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN4O3/c1-22(2,29)17-12-15(6-9-18(17)23)19-26-20(28-21(27-19)30-3)25-11-10-14-4-7-16(8-5-14)31-13-24/h4-9,12,29H,10-11,13H2,1-3H3,(H,25,26,27,28).
What are the key properties of 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol?
2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol has a molecular weight of 446.91 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[4-[2-[4-(fluoromethoxy)phenyl]ethylamino]-6-methoxy-1,3,5-triazin-2-yl]phenyl]propan-2-ol is sourced from PubChem (CID 71599711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).