N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine

C14H16F3N3O — CID 63319666

IUPACN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
SMILESCNCc1ccc(OCc2cnn(C)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-18-6-10-3-4-13(12(5-10)14(15,16)17)21-9-11-7-19-20(2)8-11/h3-5,7-8,18H,6,9H2,1-2H3
InChIKeyQDTBINSVDQBQHQ-UHFFFAOYSA-N
MW299.30 g/mol
LogP2.74
Rot. Bonds5

About N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine

N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 63319666) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
PubChem CID63319666
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC NameN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine
SMILESCNCc1ccc(OCc2cnn(C)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N3O/c1-18-6-10-3-4-13(12(5-10)14(15,16)17)21-9-11-7-19-20(2)8-11/h3-5,7-8,18H,6,9H2,1-2H3
InChIKeyQDTBINSVDQBQHQ-UHFFFAOYSA-N
XLogP2.74
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine (CID 63319666) is N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine is CNCc1ccc(OCc2cnn(C)c2)c(C(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is QDTBINSVDQBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-18-6-10-3-4-13(12(5-10)14(15,16)17)21-9-11-7-19-20(2)8-11/h3-5,7-8,18H,6,9H2,1-2H3.
What are the key properties of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine?
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 299.30 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 63319666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).