3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline

C11H12F2N4O — CID 170439739

IUPAC3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C11H12F2N4O/c1-18-10-7(3-2-4-8(10)14)11-15-6-17(16-11)5-9(12)13/h2-4,6,9H,5,14H2,1H3
InChIKeyPPJXQFJTLANBPD-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.80
Rot. Bonds4

About 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline

3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline (PubChem CID 170439739) has the molecular formula C11H12F2N4O and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
PubChem CID170439739
Molecular FormulaC11H12F2N4O
Molecular Weight254.24 g/mol
Exact Mass254.10
IUPAC Name3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline
SMILESCOc1c(N)cccc1-c1ncn(CC(F)F)n1
InChIInChI=1S/C11H12F2N4O/c1-18-10-7(3-2-4-8(10)14)11-15-6-17(16-11)5-9(12)13/h2-4,6,9H,5,14H2,1H3
InChIKeyPPJXQFJTLANBPD-UHFFFAOYSA-N
XLogP1.80
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 90135673
2-Ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)aniline
CID 89995632
3-(2-Methoxy-3-nitrophenyl)-1-methyl-1H-1,2,4-triazole
CID 90135521
5-(2-Methoxy-3-nitrophenyl)-1H-1,2,4-triazole
CID 90135671
2-(Difluoromethoxy)-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 118343283
1-(2,2-Difluoroethyl)-3-(2-methoxy-3-methylphenyl)-1,2,4-triazole
CID 118462781
5-(2-Methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 118473527
5-[2-(Difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole
CID 118473531
3-(2-Methoxy-3-methylphenyl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 118473542
1-(2,2-Difluoroethyl)-5-(2-methoxy-3-methylphenyl)-1,2,4-triazole
CID 118473547
3-[2-(Difluoromethoxy)-3-methylphenyl]-1-methyl-1,2,4-triazole
CID 118473551
5-(5-fluoro-2-methoxyphenyl)-1-isopropyl-1H-1,2,4-triazole
CID 119059049

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The IUPAC name of 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline (CID 170439739) is 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline is COc1c(N)cccc1-c1ncn(CC(F)F)n1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
The InChIKey is PPJXQFJTLANBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O/c1-18-10-7(3-2-4-8(10)14)11-15-6-17(16-11)5-9(12)13/h2-4,6,9H,5,14H2,1H3.
What are the key properties of 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline?
3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline has a molecular weight of 254.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]-2-methoxyaniline is sourced from PubChem (CID 170439739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).