3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

C12H14F2N4O2 — CID 62755427

IUPAC3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn(C)nn2)cc1OC(F)F
InChIInChI=1S/C12H14F2N4O2/c1-18-7-9(16-17-18)6-15-8-3-4-10(19-2)11(5-8)20-12(13)14/h3-5,7,12,15H,6H2,1-2H3
InChIKeySWGIWDDLQPMKAO-UHFFFAOYSA-N
MW284.27 g/mol
LogP2.04
Rot. Bonds6

About 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline

3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (PubChem CID 62755427) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
PubChem CID62755427
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline
SMILESCOc1ccc(NCc2cn(C)nn2)cc1OC(F)F
InChIInChI=1S/C12H14F2N4O2/c1-18-7-9(16-17-18)6-15-8-3-4-10(19-2)11(5-8)20-12(13)14/h3-5,7,12,15H,6H2,1-2H3
InChIKeySWGIWDDLQPMKAO-UHFFFAOYSA-N
XLogP2.04
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The IUPAC name of 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline (CID 62755427) is 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is COc1ccc(NCc2cn(C)nn2)cc1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
The InChIKey is SWGIWDDLQPMKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-18-7-9(16-17-18)6-15-8-3-4-10(19-2)11(5-8)20-12(13)14/h3-5,7,12,15H,6H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline?
3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline has a molecular weight of 284.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-4-methoxy-N-[(1-methyltriazol-4-yl)methyl]aniline is sourced from PubChem (CID 62755427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).