N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline

C20H17FN4O — CID 22936313

IUPACN-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline
SMILESFc1cc(OCc2ccccc2)ccc1NCn1nnc2ccccc21
InChIInChI=1S/C20H17FN4O/c21-17-12-16(26-13-15-6-2-1-3-7-15)10-11-18(17)22-14-25-20-9-5-4-8-19(20)23-24-25/h1-12,22H,13-14H2
InChIKeyDXMQYLQLWBTIEF-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.22
Rot. Bonds6

About N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline

N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline (PubChem CID 22936313) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline.

Molecular Properties

Compound NameN-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline
PubChem CID22936313
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC NameN-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline
SMILESFc1cc(OCc2ccccc2)ccc1NCn1nnc2ccccc21
InChIInChI=1S/C20H17FN4O/c21-17-12-16(26-13-15-6-2-1-3-7-15)10-11-18(17)22-14-25-20-9-5-4-8-19(20)23-24-25/h1-12,22H,13-14H2
InChIKeyDXMQYLQLWBTIEF-UHFFFAOYSA-N
XLogP4.22
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.22
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-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline?
The IUPAC name of N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline (CID 22936313) is N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline.
What is the SMILES notation for N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline?
The canonical SMILES for N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline is Fc1cc(OCc2ccccc2)ccc1NCn1nnc2ccccc21.
What is the InChIKey of N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline?
The InChIKey is DXMQYLQLWBTIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c21-17-12-16(26-13-15-6-2-1-3-7-15)10-11-18(17)22-14-25-20-9-5-4-8-19(20)23-24-25/h1-12,22H,13-14H2.
What are the key properties of N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline?
N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline has a molecular weight of 348.38 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzotriazol-1-ylmethyl)-2-fluoro-4-phenylmethoxyaniline is sourced from PubChem (CID 22936313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).