4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene

C13H10F7N3O — CID 166045522

IUPAC4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILES[N-]=[N+]=NC(c1ccc(OC(F)(F)F)c(F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H10F7N3O/c14-9-5-6(1-2-10(9)24-13(18,19)20)11(22-23-21)7-3-8(4-7)12(15,16)17/h1-2,5,7-8,11H,3-4H2
InChIKeyKHMDWHHTUQAMPA-UHFFFAOYSA-N
MW357.23 g/mol
LogP5.66
Rot. Bonds4

About 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene

4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene (PubChem CID 166045522) has the molecular formula C13H10F7N3O and a molecular weight of 357.23 g/mol. Its IUPAC name is 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
PubChem CID166045522
Molecular FormulaC13H10F7N3O
Molecular Weight357.23 g/mol
Exact Mass357.07
IUPAC Name4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene
SMILES[N-]=[N+]=NC(c1ccc(OC(F)(F)F)c(F)c1)C1CC(C(F)(F)F)C1
InChIInChI=1S/C13H10F7N3O/c14-9-5-6(1-2-10(9)24-13(18,19)20)11(22-23-21)7-3-8(4-7)12(15,16)17/h1-2,5,7-8,11H,3-4H2
InChIKeyKHMDWHHTUQAMPA-UHFFFAOYSA-N
XLogP5.66
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.23
LogP ≤ 55.66
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-(dicyclopropylmethyl)-2-fluoro-1-(trifluoromethoxy)benzene
CID 118196153
3-azido-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propane-1,2-diol
CID 170826902
(S)-cyclopentyl-[3-fluoro-4-(trifluoromethoxy)phenyl]methanamine
CID 171227912
(1S,2R)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol
CID 171263546
(1R,2S)-2-amino-1-cyclopropyl-2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 171269220
1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine
CID 118989596
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]pentan-1-amine
CID 171227894
(1S)-2,2-difluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 171249160
(1S)-2,2,3,3,3-pentafluoro-1-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171311762
(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylbutan-1-amine
CID 171227924
[3-fluoro-4-(trifluoromethoxy)phenyl]-oxosulfanium
CID 174513039
(2R,3R)-3-amino-1,1,1-trifluoro-3-[3-fluoro-4-(trifluoromethoxy)phenyl]propan-2-ol
CID 171263558

Frequently Asked Questions

What is the IUPAC name of 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The IUPAC name of 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene (CID 166045522) is 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene is [N-]=[N+]=NC(c1ccc(OC(F)(F)F)c(F)c1)C1CC(C(F)(F)F)C1.
What is the InChIKey of 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene?
The InChIKey is KHMDWHHTUQAMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F7N3O/c14-9-5-6(1-2-10(9)24-13(18,19)20)11(22-23-21)7-3-8(4-7)12(15,16)17/h1-2,5,7-8,11H,3-4H2.
What are the key properties of 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene?
4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene has a molecular weight of 357.23 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azido-[3-(trifluoromethyl)cyclobutyl]methyl]-2-fluoro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 166045522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).