[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine

C21H20ClF3N4O — CID 118380405

IUPAC[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1
InChIInChI=1S/C21H20ClF3N4O/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-27-19(29-20(28-18)30-3)15-8-12(10-26)4-7-17(15)22/h4-9,11H,10,26H2,1-3H3
InChIKeyXGPDGXMAXAQPCZ-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.47
Rot. Bonds5

About [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine

[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine (PubChem CID 118380405) has the molecular formula C21H20ClF3N4O and a molecular weight of 436.87 g/mol. Its IUPAC name is [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine.

Molecular Properties

Compound Name[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine
PubChem CID118380405
Molecular FormulaC21H20ClF3N4O
Molecular Weight436.87 g/mol
Exact Mass436.13
IUPAC Name[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1
InChIInChI=1S/C21H20ClF3N4O/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-27-19(29-20(28-18)30-3)15-8-12(10-26)4-7-17(15)22/h4-9,11H,10,26H2,1-3H3
InChIKeyXGPDGXMAXAQPCZ-UHFFFAOYSA-N
XLogP5.47
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine?
The IUPAC name of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine (CID 118380405) is [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine.
What is the SMILES notation for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine?
The canonical SMILES for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine is COc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.
What is the InChIKey of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine?
The InChIKey is XGPDGXMAXAQPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O/c1-11(2)14-9-13(5-6-16(14)21(23,24)25)18-27-19(29-20(28-18)30-3)15-8-12(10-26)4-7-17(15)22/h4-9,11H,10,26H2,1-3H3.
What are the key properties of [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine?
[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine has a molecular weight of 436.87 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine is sourced from PubChem (CID 118380405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).