6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran

C10H8FNO2 — CID 117283360

IUPAC6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NCc1cc2c(cc1F)OCC2
InChIInChI=1S/C10H8FNO2/c11-9-4-10-7(1-2-14-10)3-8(9)5-12-6-13/h3-4H,1-2,5H2
InChIKeyPPYJFDAKDXZUEI-UHFFFAOYSA-N
MW193.18 g/mol
LogP1.60
Rot. Bonds2

About 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran

6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran (PubChem CID 117283360) has the molecular formula C10H8FNO2 and a molecular weight of 193.18 g/mol. Its IUPAC name is 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
PubChem CID117283360
Molecular FormulaC10H8FNO2
Molecular Weight193.18 g/mol
Exact Mass193.05
IUPAC Name6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
SMILESO=C=NCc1cc2c(cc1F)OCC2
InChIInChI=1S/C10H8FNO2/c11-9-4-10-7(1-2-14-10)3-8(9)5-12-6-13/h3-4H,1-2,5H2
InChIKeyPPYJFDAKDXZUEI-UHFFFAOYSA-N
XLogP1.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
1-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propan-2-one
CID 117284367
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
3-(isocyanatomethyl)-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117291478
7-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117277211
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
2-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 19098396
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
6-isocyanato-2,3-dihydro-1-benzofuran
CID 83914245
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran (CID 117283360) is 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran is O=C=NCc1cc2c(cc1F)OCC2.
What is the InChIKey of 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
The InChIKey is PPYJFDAKDXZUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO2/c11-9-4-10-7(1-2-14-10)3-8(9)5-12-6-13/h3-4H,1-2,5H2.
What are the key properties of 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran?
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran has a molecular weight of 193.18 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 117283360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).