N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline

C12H12F3N3O — CID 43663221

IUPACN-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCn1nccc1CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-18-10(5-6-17-18)8-16-9-3-2-4-11(7-9)19-12(13,14)15/h2-7,16H,8H2,1H3
InChIKeyQUNCKRUETASPHD-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.93
Rot. Bonds4

About N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline

N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline (PubChem CID 43663221) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline
PubChem CID43663221
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline
SMILESCn1nccc1CNc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H12F3N3O/c1-18-10(5-6-17-18)8-16-9-3-2-4-11(7-9)19-12(13,14)15/h2-7,16H,8H2,1H3
InChIKeyQUNCKRUETASPHD-UHFFFAOYSA-N
XLogP2.93
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline (CID 43663221) is N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline is Cn1nccc1CNc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is QUNCKRUETASPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c1-18-10(5-6-17-18)8-16-9-3-2-4-11(7-9)19-12(13,14)15/h2-7,16H,8H2,1H3.
What are the key properties of N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline?
N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 271.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpyrazol-3-yl)methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 43663221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).