2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline

C14H16F3N3O2 — CID 19626069

IUPAC2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline
SMILESCOc1ccc(NCc2cc(C(F)(F)F)n(C)n2)c(OC)c1
InChIInChI=1S/C14H16F3N3O2/c1-20-13(14(15,16)17)6-9(19-20)8-18-11-5-4-10(21-2)7-12(11)22-3/h4-7,18H,8H2,1-3H3
InChIKeyKFYHHGQBQLZMIA-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.07
Rot. Bonds5

About 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline

2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline (PubChem CID 19626069) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline
PubChem CID19626069
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline
SMILESCOc1ccc(NCc2cc(C(F)(F)F)n(C)n2)c(OC)c1
InChIInChI=1S/C14H16F3N3O2/c1-20-13(14(15,16)17)6-9(19-20)8-18-11-5-4-10(21-2)7-12(11)22-3/h4-7,18H,8H2,1-3H3
InChIKeyKFYHHGQBQLZMIA-UHFFFAOYSA-N
XLogP3.07
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline?
The IUPAC name of 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline (CID 19626069) is 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline.
What is the SMILES notation for 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline?
The canonical SMILES for 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline is COc1ccc(NCc2cc(C(F)(F)F)n(C)n2)c(OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline?
The InChIKey is KFYHHGQBQLZMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c1-20-13(14(15,16)17)6-9(19-20)8-18-11-5-4-10(21-2)7-12(11)22-3/h4-7,18H,8H2,1-3H3.
What are the key properties of 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline?
2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline has a molecular weight of 315.30 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]aniline is sourced from PubChem (CID 19626069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).