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

C11H10BrF3N4O — CID 107336003

IUPAC3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCn1nncc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N4O/c1-19-8(6-17-18-19)5-16-7-2-3-10(9(12)4-7)20-11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyPLRLPENHVYJOEA-UHFFFAOYSA-N
MW351.13 g/mol
LogP3.09
Rot. Bonds4

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

3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 107336003) has the molecular formula C11H10BrF3N4O and a molecular weight of 351.13 g/mol. Its IUPAC name is 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID107336003
Molecular FormulaC11H10BrF3N4O
Molecular Weight351.13 g/mol
Exact Mass350.00
IUPAC Name3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESCn1nncc1CNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C11H10BrF3N4O/c1-19-8(6-17-18-19)5-16-7-2-3-10(9(12)4-7)20-11(13,14)15/h2-4,6,16H,5H2,1H3
InChIKeyPLRLPENHVYJOEA-UHFFFAOYSA-N
XLogP3.09
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 53.09
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 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline (CID 107336003) is 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is Cn1nncc1CNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is PLRLPENHVYJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3N4O/c1-19-8(6-17-18-19)5-16-7-2-3-10(9(12)4-7)20-11(13,14)15/h2-4,6,16H,5H2,1H3.
What are the key properties of 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline?
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 351.13 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 107336003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).