1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol

C18H18F2N4O — CID 111467203

IUPAC1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol
SMILESCc1cc(CNCC(O)c2c(F)cccc2F)ccc1-n1cncn1
InChIInChI=1S/C18H18F2N4O/c1-12-7-13(5-6-16(12)24-11-22-10-23-24)8-21-9-17(25)18-14(19)3-2-4-15(18)20/h2-7,10-11,17,21,25H,8-9H2,1H3
InChIKeyDIHSVWIBWLTNIG-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.68
Rot. Bonds6

About 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol

1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol (PubChem CID 111467203) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol
PubChem CID111467203
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol
SMILESCc1cc(CNCC(O)c2c(F)cccc2F)ccc1-n1cncn1
InChIInChI=1S/C18H18F2N4O/c1-12-7-13(5-6-16(12)24-11-22-10-23-24)8-21-9-17(25)18-14(19)3-2-4-15(18)20/h2-7,10-11,17,21,25H,8-9H2,1H3
InChIKeyDIHSVWIBWLTNIG-UHFFFAOYSA-N
XLogP2.68
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol (CID 111467203) is 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol is Cc1cc(CNCC(O)c2c(F)cccc2F)ccc1-n1cncn1.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol?
The InChIKey is DIHSVWIBWLTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-12-7-13(5-6-16(12)24-11-22-10-23-24)8-21-9-17(25)18-14(19)3-2-4-15(18)20/h2-7,10-11,17,21,25H,8-9H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol?
1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol has a molecular weight of 344.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methylamino]ethanol is sourced from PubChem (CID 111467203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).