4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline

C20H22F2N4O — CID 70248253

IUPAC4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline
SMILESCC(C)n1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C20H22F2N4O/c1-12(2)26-18(13-8-10-14(23)11-9-13)24-25-19(26)20(3,4)27-17-15(21)6-5-7-16(17)22/h5-12H,23H2,1-4H3
InChIKeyNXVCLRSSFPXHGE-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.70
Rot. Bonds5

About 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline

4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline (PubChem CID 70248253) has the molecular formula C20H22F2N4O and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline
PubChem CID70248253
Molecular FormulaC20H22F2N4O
Molecular Weight372.42 g/mol
Exact Mass372.18
IUPAC Name4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline
SMILESCC(C)n1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F
InChIInChI=1S/C20H22F2N4O/c1-12(2)26-18(13-8-10-14(23)11-9-13)24-25-19(26)20(3,4)27-17-15(21)6-5-7-16(17)22/h5-12H,23H2,1-4H3
InChIKeyNXVCLRSSFPXHGE-UHFFFAOYSA-N
XLogP4.70
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.70
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 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline (CID 70248253) is 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline is CC(C)n1c(-c2ccc(N)cc2)nnc1C(C)(C)Oc1c(F)cccc1F.
What is the InChIKey of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline?
The InChIKey is NXVCLRSSFPXHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O/c1-12(2)26-18(13-8-10-14(23)11-9-13)24-25-19(26)20(3,4)27-17-15(21)6-5-7-16(17)22/h5-12H,23H2,1-4H3.
What are the key properties of 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline?
4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline has a molecular weight of 372.42 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-difluorophenoxy)propan-2-yl]-4-propan-2-yl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 70248253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).