2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene

C15H12F3N3O — CID 22661941

IUPAC2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCc1cc(C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)13-6-7-14(12(8-13)9-20-21-19)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRFPGCNBLGKQHSQ-UHFFFAOYSA-N
MW307.27 g/mol
LogP5.09
Rot. Bonds5

About 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene

2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene (PubChem CID 22661941) has the molecular formula C15H12F3N3O and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
PubChem CID22661941
Molecular FormulaC15H12F3N3O
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene
SMILES[N-]=[N+]=NCc1cc(C(F)(F)F)ccc1OCc1ccccc1
InChIInChI=1S/C15H12F3N3O/c16-15(17,18)13-6-7-14(12(8-13)9-20-21-19)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyRFPGCNBLGKQHSQ-UHFFFAOYSA-N
XLogP5.09
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.27
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(azidomethyl)-3-phenylmethoxybenzaldehyde
CID 22493927
1-(azidomethyl)-2-methyl-4-(trifluoromethyl)benzene
CID 150075481
[2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]methanamine
CID 172650045
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
CID 86626823
(1R)-2-azido-1-(3-fluoro-4-phenylmethoxyphenyl)ethanol
CID 86605117
4-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]aniline
CID 141079399
2-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 137172088
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmethoxybenzaldehyde
CID 86668560
5-(azidomethyl)-6-(3-methoxy-4-phenylmethoxyphenyl)-1,3-benzodioxole
CID 11058208
6-(azidomethyl)-4-phenylmethoxyquinoline
CID 86003622
1-ethyl-2-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 60627169

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The IUPAC name of 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene (CID 22661941) is 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene is [N-]=[N+]=NCc1cc(C(F)(F)F)ccc1OCc1ccccc1.
What is the InChIKey of 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
The InChIKey is RFPGCNBLGKQHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O/c16-15(17,18)13-6-7-14(12(8-13)9-20-21-19)22-10-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene?
2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene has a molecular weight of 307.27 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-1-phenylmethoxy-4-(trifluoromethyl)benzene is sourced from PubChem (CID 22661941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).