3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline

C13H13BrF3N3O — CID 107336102

IUPAC3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCn1nccc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrF3N3O/c1-2-20-10(5-6-19-20)8-18-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-7,18H,2,8H2,1H3
InChIKeyNTGAUFVECHVGIU-UHFFFAOYSA-N
MW364.17 g/mol
LogP4.18
Rot. Bonds5

About 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline

3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107336102) has the molecular formula C13H13BrF3N3O and a molecular weight of 364.17 g/mol. Its IUPAC name is 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107336102
Molecular FormulaC13H13BrF3N3O
Molecular Weight364.17 g/mol
Exact Mass363.02
IUPAC Name3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCCn1nccc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C13H13BrF3N3O/c1-2-20-10(5-6-19-20)8-18-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-7,18H,2,8H2,1H3
InChIKeyNTGAUFVECHVGIU-UHFFFAOYSA-N
XLogP4.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.17
LogP ≤ 54.18
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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Related Compounds

3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003
N-[(2-ethylpyrazol-3-yl)methyl]-4-methyl-3-(trifluoromethyl)aniline
CID 115762717
N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 19619290
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838297
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methylaniline
CID 115777063
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
3-bromo-N-(pyrimidin-4-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335870
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
N-[(2-ethylpyrazol-3-yl)methyl]-3-fluoroaniline
CID 19619281
3-bromo-4-chloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 114555926
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107336102) is 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline is CCn1nccc1CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is NTGAUFVECHVGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N3O/c1-2-20-10(5-6-19-20)8-18-9-3-4-12(11(14)7-9)21-13(15,16)17/h3-7,18H,2,8H2,1H3.
What are the key properties of 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 364.17 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-ethylpyrazol-3-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).