4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran

C13H11F2N3O — CID 141000065

IUPAC4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran
SMILESCc1cc2c(C3C(CN=[N+]=[N-])C3(F)F)cccc2o1
InChIInChI=1S/C13H11F2N3O/c1-7-5-9-8(3-2-4-11(9)19-7)12-10(6-17-18-16)13(12,14)15/h2-5,10,12H,6H2,1H3
InChIKeyUPWXGHBTPNMBOQ-UHFFFAOYSA-N
MW263.25 g/mol
LogP4.40
Rot. Bonds3

About 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran

4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran (PubChem CID 141000065) has the molecular formula C13H11F2N3O and a molecular weight of 263.25 g/mol. Its IUPAC name is 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran.

Molecular Properties

Compound Name4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran
PubChem CID141000065
Molecular FormulaC13H11F2N3O
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran
SMILESCc1cc2c(C3C(CN=[N+]=[N-])C3(F)F)cccc2o1
InChIInChI=1S/C13H11F2N3O/c1-7-5-9-8(3-2-4-11(9)19-7)12-10(6-17-18-16)13(12,14)15/h2-5,10,12H,6H2,1H3
InChIKeyUPWXGHBTPNMBOQ-UHFFFAOYSA-N
XLogP4.40
TPSA61.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 54.40
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-fluorocyclopropyl)-2-methyl-1-benzofuran;methanol
CID 174429447
4-cyclopropyl-2-methyl-1-benzofuran;methanamine
CID 174382273
2-methyl-4-(trifluoromethyl)-1-benzofuran
CID 175846735
3-(2-methyl-1-benzofuran-4-yl)pentan-3-ol
CID 58731139
2-(2-methyl-1-benzofuran-4-yl)acetaldehyde
CID 117204227
(2-methyl-1-benzofuran-4-yl)methanesulfonyl chloride
CID 84704680
1-(azidomethyl)-3-methylbenzene
CID 2736816
2-(azidomethyl)-4-(3-methylphenyl)oxolane
CID 165454944
4-cyclopropyl-2-ethyl-1-benzofuran
CID 163372341
(2R,4R)-2-(azidomethyl)-4-(2-methylphenyl)oxolane
CID 125456018
5-benzyl-2-methylfuro[3,2-c]pyridin-4-one
CID 118027012
2-methyl-2-(2-methyl-1-benzofuran-4-yl)propanoic acid
CID 117204322

Frequently Asked Questions

What is the IUPAC name of 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran?
The IUPAC name of 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran (CID 141000065) is 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran.
What is the SMILES notation for 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran?
The canonical SMILES for 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran is Cc1cc2c(C3C(CN=[N+]=[N-])C3(F)F)cccc2o1.
What is the InChIKey of 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran?
The InChIKey is UPWXGHBTPNMBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O/c1-7-5-9-8(3-2-4-11(9)19-7)12-10(6-17-18-16)13(12,14)15/h2-5,10,12H,6H2,1H3.
What are the key properties of 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran?
4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran has a molecular weight of 263.25 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azidomethyl)-2,2-difluorocyclopropyl]-2-methyl-1-benzofuran is sourced from PubChem (CID 141000065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).