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

C21H21Cl2F3N4O — CID 118380404

IUPAC[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C21H20ClF3N4O.ClH/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;1H
InChIKeyXJKSPCLUDLPHIA-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.89
Rot. Bonds5

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

[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride (PubChem CID 118380404) has the molecular formula C21H21Cl2F3N4O and a molecular weight of 473.33 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;hydrochloride.

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;hydrochloride
PubChem CID118380404
Molecular FormulaC21H21Cl2F3N4O
Molecular Weight473.33 g/mol
Exact Mass472.10
IUPAC Name[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride
SMILESCOc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl
InChIInChI=1S/C21H20ClF3N4O.ClH/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;1H
InChIKeyXJKSPCLUDLPHIA-UHFFFAOYSA-N
XLogP5.89
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.89
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;hydrochloride?
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;hydrochloride (CID 118380404) is [4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride.
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;hydrochloride?
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;hydrochloride is COc1nc(-c2ccc(C(F)(F)F)c(C(C)C)c2)nc(-c2cc(CN)ccc2Cl)n1.Cl.
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;hydrochloride?
The InChIKey is XJKSPCLUDLPHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O.ClH/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;1H.
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;hydrochloride?
[4-chloro-3-[4-methoxy-6-[3-propan-2-yl-4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]methanamine;hydrochloride has a molecular weight of 473.33 g/mol, XLogP of 5.89, 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;hydrochloride is sourced from PubChem (CID 118380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).