1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene

C14H7F6N3O — CID 169326536

IUPAC1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene
SMILESCc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(N=[N+]=[N-])cc1F
InChIInChI=1S/C14H7F6N3O/c1-6-2-12(11(22-23-21)5-8(6)15)24-13-9(16)3-7(4-10(13)17)14(18,19)20/h2-5H,1H3
InChIKeyXOWMJALNSKFUCP-UHFFFAOYSA-N
MW347.22 g/mol
LogP6.17
Rot. Bonds3

About 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene

1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene (PubChem CID 169326536) has the molecular formula C14H7F6N3O and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene.

Molecular Properties

Compound Name1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene
PubChem CID169326536
Molecular FormulaC14H7F6N3O
Molecular Weight347.22 g/mol
Exact Mass347.05
IUPAC Name1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene
SMILESCc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(N=[N+]=[N-])cc1F
InChIInChI=1S/C14H7F6N3O/c1-6-2-12(11(22-23-21)5-8(6)15)24-13-9(16)3-7(4-10(13)17)14(18,19)20/h2-5H,1H3
InChIKeyXOWMJALNSKFUCP-UHFFFAOYSA-N
XLogP6.17
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.22
LogP ≤ 56.17
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

5-[[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylanilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540695
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
1-azido-5-fluoro-2-methoxy-3-(trifluoromethyl)benzene
CID 169325979
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
N-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-iodophenyl]formamide
CID 168652057
(2-azido-4-iodo-5-methylphenyl) trifluoromethanesulfonate
CID 169325544
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
CID 168519660
2-azido-4,6-bis(trifluoromethyl)aniline
CID 23461157
1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
CID 168515576
2-azido-1-(4-phenylphenoxy)-4-(trifluoromethyl)benzene
CID 169325187
1,3-difluoro-2-(2-fluoro-5-isocyanatophenoxy)-5-(trifluoromethyl)benzene
CID 169355662
2-azido-1,3,5-tris(trifluoromethyl)benzene
CID 154016237

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene?
The IUPAC name of 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene (CID 169326536) is 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene.
What is the SMILES notation for 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene?
The canonical SMILES for 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene is Cc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(N=[N+]=[N-])cc1F.
What is the InChIKey of 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene?
The InChIKey is XOWMJALNSKFUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6N3O/c1-6-2-12(11(22-23-21)5-8(6)15)24-13-9(16)3-7(4-10(13)17)14(18,19)20/h2-5H,1H3.
What are the key properties of 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene?
1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene has a molecular weight of 347.22 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-methylbenzene is sourced from PubChem (CID 169326536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).