N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline

C14H10ClF3N4O — CID 2733055

IUPACN-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCn2nnc3cc(Cl)ccc32)cc1
InChIInChI=1S/C14H10ClF3N4O/c15-9-1-6-13-12(7-9)20-21-22(13)8-19-10-2-4-11(5-3-10)23-14(16,17)18/h1-7,19H,8H2
InChIKeyKNNODBOSBAOJJH-UHFFFAOYSA-N
MW342.71 g/mol
LogP4.05
Rot. Bonds4

About N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline

N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline (PubChem CID 2733055) has the molecular formula C14H10ClF3N4O and a molecular weight of 342.71 g/mol. Its IUPAC name is N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
PubChem CID2733055
Molecular FormulaC14H10ClF3N4O
Molecular Weight342.71 g/mol
Exact Mass342.05
IUPAC NameN-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline
SMILESFC(F)(F)Oc1ccc(NCn2nnc3cc(Cl)ccc32)cc1
InChIInChI=1S/C14H10ClF3N4O/c15-9-1-6-13-12(7-9)20-21-22(13)8-19-10-2-4-11(5-3-10)23-14(16,17)18/h1-7,19H,8H2
InChIKeyKNNODBOSBAOJJH-UHFFFAOYSA-N
XLogP4.05
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.71
LogP ≤ 54.05
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 N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline (CID 2733055) is N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline is FC(F)(F)Oc1ccc(NCn2nnc3cc(Cl)ccc32)cc1.
What is the InChIKey of N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
The InChIKey is KNNODBOSBAOJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N4O/c15-9-1-6-13-12(7-9)20-21-22(13)8-19-10-2-4-11(5-3-10)23-14(16,17)18/h1-7,19H,8H2.
What are the key properties of N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline?
N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline has a molecular weight of 342.71 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorobenzotriazol-1-yl)methyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 2733055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).