1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene

C11H9F6N3O — CID 86643564

IUPAC1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
SMILESCOC(c1ccc(CN=[N+]=[N-])cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6N3O/c1-21-9(10(12,13)14,11(15,16)17)8-4-2-7(3-5-8)6-19-20-18/h2-5H,6H2,1H3
InChIKeyXNUKJAKPBMPCDF-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.46
Rot. Bonds4

About 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene

1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene (PubChem CID 86643564) has the molecular formula C11H9F6N3O and a molecular weight of 313.20 g/mol. Its IUPAC name is 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
PubChem CID86643564
Molecular FormulaC11H9F6N3O
Molecular Weight313.20 g/mol
Exact Mass313.06
IUPAC Name1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
SMILESCOC(c1ccc(CN=[N+]=[N-])cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9F6N3O/c1-21-9(10(12,13)14,11(15,16)17)8-4-2-7(3-5-8)6-19-20-18/h2-5H,6H2,1H3
InChIKeyXNUKJAKPBMPCDF-UHFFFAOYSA-N
XLogP4.46
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.46
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-((2,2,2-Trifluoroethoxy)methyl)phenyl)methanamine
CID 16227394
1-[2-Azido-1-(trifluoromethoxy)ethyl]-4-phenylbenzene
CID 141518617
Azido-[2-(3,3,3-trifluoropropyl)phenyl]methanolate
CID 138980318
(1S,3S)-3-azido-5-methyl-1-(2,2,2-trifluoroethyl)-1,3-dihydro-2-benzofuran
CID 138980552
[2-Azido-1-(trifluoromethoxy)ethyl]benzene
CID 149735994
Methoxy benzyl azide
CID 11217423
2-[4-[3-(Trifluoromethyl)-3H-diazirine-3-yl]phenyl]oxirane
CID 11629980
1-Ethenyl-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene
CID 20771629
CID 58450215
CID 58450215
1-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)-4-methylbenzene
CID 58939214
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-butylbenzene
CID 59154958
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-(azidomethyl)benzene
CID 59154994

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
The IUPAC name of 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene (CID 86643564) is 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene.
What is the SMILES notation for 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
The canonical SMILES for 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene is COC(c1ccc(CN=[N+]=[N-])cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
The InChIKey is XNUKJAKPBMPCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6N3O/c1-21-9(10(12,13)14,11(15,16)17)8-4-2-7(3-5-8)6-19-20-18/h2-5H,6H2,1H3.
What are the key properties of 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene?
1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene has a molecular weight of 313.20 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)benzene is sourced from PubChem (CID 86643564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).