1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane

C16H16F8N4 — CID 163916671

IUPAC1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
SMILESC.C.Nc1ccc(C(F)(F)F)cc1F.[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C7H3F4N3.C7H5F4N.2CH4/c8-5-3-4(7(9,10)11)1-2-6(5)13-14-12;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-3H;1-3H,12H2;2*1H4
InChIKeyQWVXAVHVKSQNIH-UHFFFAOYSA-N
MW416.32 g/mol
LogP7.49
Rot. Bonds1

About 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane

1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane (PubChem CID 163916671) has the molecular formula C16H16F8N4 and a molecular weight of 416.32 g/mol. Its IUPAC name is 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane.

Molecular Properties

Compound Name1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
PubChem CID163916671
Molecular FormulaC16H16F8N4
Molecular Weight416.32 g/mol
Exact Mass416.12
IUPAC Name1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
SMILESC.C.Nc1ccc(C(F)(F)F)cc1F.[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C7H3F4N3.C7H5F4N.2CH4/c8-5-3-4(7(9,10)11)1-2-6(5)13-14-12;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-3H;1-3H,12H2;2*1H4
InChIKeyQWVXAVHVKSQNIH-UHFFFAOYSA-N
XLogP7.49
TPSA74.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.32
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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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Frequently Asked Questions

What is the IUPAC name of 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane?
The IUPAC name of 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane (CID 163916671) is 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane.
What is the SMILES notation for 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane?
The canonical SMILES for 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane is C.C.Nc1ccc(C(F)(F)F)cc1F.[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane?
The InChIKey is QWVXAVHVKSQNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F4N3.C7H5F4N.2CH4/c8-5-3-4(7(9,10)11)1-2-6(5)13-14-12;8-5-3-4(7(9,10)11)1-2-6(5)12;;/h1-3H;1-3H,12H2;2*1H4.
What are the key properties of 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane?
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane has a molecular weight of 416.32 g/mol, XLogP of 7.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane is sourced from PubChem (CID 163916671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).