1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene

C11F15N3 — CID 151989480

IUPAC1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11F15N3/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(28-29-27)5(11(24,25)26)3(1)9(18,19)20
InChIKeyUEJFMIBVAXPQBF-UHFFFAOYSA-N
MW459.11 g/mol
LogP7.72
Rot. Bonds1

About 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene

1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene (PubChem CID 151989480) has the molecular formula C11F15N3 and a molecular weight of 459.11 g/mol. Its IUPAC name is 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene
PubChem CID151989480
Molecular FormulaC11F15N3
Molecular Weight459.11 g/mol
Exact Mass458.99
IUPAC Name1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene
SMILES[N-]=[N+]=Nc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C11F15N3/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(28-29-27)5(11(24,25)26)3(1)9(18,19)20
InChIKeyUEJFMIBVAXPQBF-UHFFFAOYSA-N
XLogP7.72
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.11
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-azido-4-fluoro-3-(trifluoromethyl)benzonitrile
CID 169325570
2-azido-1,3,5-tris(trifluoromethyl)benzene
CID 154016237
2-azido-4-(trifluoromethyl)phenol
CID 118418215
1-azido-4-bromo-3-fluoro-2-(trifluoromethyl)benzene
CID 169326651
1-azido-2,3,4,5,6,7,8-heptafluoronaphthalene
CID 91069544
2-azido-4,6-bis(trifluoromethyl)aniline
CID 23461157
1-azido-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)aniline;methane
CID 163916671
2-azido-1,3-dichloro-5-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)benzene
CID 86675636
2-azido-1-chloro-3-nitro-5-(trifluoromethyl)benzene
CID 152639889
2-azido-1,3-difluoro-5-methylbenzene
CID 151145909
2-azido-3,4,5,6-tetrafluorobenzaldehyde
CID 54024165
4-azido-1-chloro-2-(trifluoromethyl)benzene
CID 43154616

Frequently Asked Questions

What is the IUPAC name of 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene?
The IUPAC name of 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene (CID 151989480) is 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene.
What is the SMILES notation for 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene?
The canonical SMILES for 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene is [N-]=[N+]=Nc1c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene?
The InChIKey is UEJFMIBVAXPQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11F15N3/c12-7(13,14)1-2(8(15,16)17)4(10(21,22)23)6(28-29-27)5(11(24,25)26)3(1)9(18,19)20.
What are the key properties of 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene?
1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene has a molecular weight of 459.11 g/mol, XLogP of 7.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2,3,4,5,6-pentakis(trifluoromethyl)benzene is sourced from PubChem (CID 151989480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).