3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

C13H13Cl2F2N3O — CID 79569267

IUPAC3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cnn1C
InChIInChI=1S/C13H13Cl2F2N3O/c1-7-8(6-19-20(7)2)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6,13,18H,5H2,1-2H3
InChIKeyWYSVHFSWXVHFAN-UHFFFAOYSA-N
MW336.17 g/mol
LogP4.25
Rot. Bonds5

About 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline

3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (PubChem CID 79569267) has the molecular formula C13H13Cl2F2N3O and a molecular weight of 336.17 g/mol. Its IUPAC name is 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
PubChem CID79569267
Molecular FormulaC13H13Cl2F2N3O
Molecular Weight336.17 g/mol
Exact Mass335.04
IUPAC Name3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline
SMILESCc1c(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cnn1C
InChIInChI=1S/C13H13Cl2F2N3O/c1-7-8(6-19-20(7)2)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6,13,18H,5H2,1-2H3
InChIKeyWYSVHFSWXVHFAN-UHFFFAOYSA-N
XLogP4.25
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline (CID 79569267) is 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is Cc1c(CNc2cc(Cl)c(OC(F)F)c(Cl)c2)cnn1C.
What is the InChIKey of 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is WYSVHFSWXVHFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2F2N3O/c1-7-8(6-19-20(7)2)5-18-9-3-10(14)12(11(15)4-9)21-13(16)17/h3-4,6,13,18H,5H2,1-2H3.
What are the key properties of 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline?
3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 336.17 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(difluoromethoxy)-N-[(1,5-dimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 79569267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).