2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline

C12H14F2N4O — CID 175969955

IUPAC2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)n1cnc(-c2ccc(N)c(OC(F)F)c2)n1
InChIInChI=1S/C12H14F2N4O/c1-7(2)18-6-16-11(17-18)8-3-4-9(15)10(5-8)19-12(13)14/h3-7,12H,15H2,1-2H3
InChIKeyAVINRPGITYLFBM-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.71
Rot. Bonds4

About 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline

2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline (PubChem CID 175969955) has the molecular formula C12H14F2N4O and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline
PubChem CID175969955
Molecular FormulaC12H14F2N4O
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline
SMILESCC(C)n1cnc(-c2ccc(N)c(OC(F)F)c2)n1
InChIInChI=1S/C12H14F2N4O/c1-7(2)18-6-16-11(17-18)8-3-4-9(15)10(5-8)19-12(13)14/h3-7,12H,15H2,1-2H3
InChIKeyAVINRPGITYLFBM-UHFFFAOYSA-N
XLogP2.71
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline (CID 175969955) is 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline is CC(C)n1cnc(-c2ccc(N)c(OC(F)F)c2)n1.
What is the InChIKey of 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline?
The InChIKey is AVINRPGITYLFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O/c1-7(2)18-6-16-11(17-18)8-3-4-9(15)10(5-8)19-12(13)14/h3-7,12H,15H2,1-2H3.
What are the key properties of 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline?
2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline has a molecular weight of 268.27 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4-(1-propan-2-yl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 175969955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).