2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine

C19H16F6N4O2 — CID 59459540

IUPAC2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine
SMILESCn1ncnc1CC(N)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F6N4O2/c1-29-16(27-11-28-29)10-17(26,12-4-2-6-14(8-12)30-18(20,21)22)13-5-3-7-15(9-13)31-19(23,24)25/h2-9,11H,10,26H2,1H3
InChIKeyDOGBSJKNGZUAIK-UHFFFAOYSA-N
MW446.35 g/mol
LogP4.06
Rot. Bonds6

About 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine

2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 59459540) has the molecular formula C19H16F6N4O2 and a molecular weight of 446.35 g/mol. Its IUPAC name is 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine
PubChem CID59459540
Molecular FormulaC19H16F6N4O2
Molecular Weight446.35 g/mol
Exact Mass446.12
IUPAC Name2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine
SMILESCn1ncnc1CC(N)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H16F6N4O2/c1-29-16(27-11-28-29)10-17(26,12-4-2-6-14(8-12)30-18(20,21)22)13-5-3-7-15(9-13)31-19(23,24)25/h2-9,11H,10,26H2,1H3
InChIKeyDOGBSJKNGZUAIK-UHFFFAOYSA-N
XLogP4.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine (CID 59459540) is 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine is Cn1ncnc1CC(N)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is DOGBSJKNGZUAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N4O2/c1-29-16(27-11-28-29)10-17(26,12-4-2-6-14(8-12)30-18(20,21)22)13-5-3-7-15(9-13)31-19(23,24)25/h2-9,11H,10,26H2,1H3.
What are the key properties of 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine?
2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 446.35 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2,4-triazol-3-yl)-1,1-bis[3-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 59459540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).