1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine

C11H12F2N4 — CID 122441029

IUPAC1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine
SMILESCN(C)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H12F2N4/c1-16(2)11-7-17(15-14-11)6-8-9(12)4-3-5-10(8)13/h3-5,7H,6H2,1-2H3
InChIKeyBDDGNXKWJXXPMI-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.67
Rot. Bonds3

About 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine

1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine (PubChem CID 122441029) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine
PubChem CID122441029
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine
SMILESCN(C)c1cn(Cc2c(F)cccc2F)nn1
InChIInChI=1S/C11H12F2N4/c1-16(2)11-7-17(15-14-11)6-8-9(12)4-3-5-10(8)13/h3-5,7H,6H2,1-2H3
InChIKeyBDDGNXKWJXXPMI-UHFFFAOYSA-N
XLogP1.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine (CID 122441029) is 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine is CN(C)c1cn(Cc2c(F)cccc2F)nn1.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine?
The InChIKey is BDDGNXKWJXXPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4/c1-16(2)11-7-17(15-14-11)6-8-9(12)4-3-5-10(8)13/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine?
1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine has a molecular weight of 238.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N,N-dimethyltriazol-4-amine is sourced from PubChem (CID 122441029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).