6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran

C14H14FNO2 — CID 176639780

IUPAC6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]c1c(F)cc(C2CCOCC2)c2c1OCC2
InChIInChI=1S/C14H14FNO2/c1-16-13-12(15)8-11(9-2-5-17-6-3-9)10-4-7-18-14(10)13/h8-9H,2-7H2
InChIKeySOMNBFAOTGEDON-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.21
Rot. Bonds1

About 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran

6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran (PubChem CID 176639780) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran
PubChem CID176639780
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran
SMILES[C-]#[N+]c1c(F)cc(C2CCOCC2)c2c1OCC2
InChIInChI=1S/C14H14FNO2/c1-16-13-12(15)8-11(9-2-5-17-6-3-9)10-4-7-18-14(10)13/h8-9H,2-7H2
InChIKeySOMNBFAOTGEDON-UHFFFAOYSA-N
XLogP3.21
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran with MolForge

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Related Compounds

(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol
CID 171417589
3-[(7-fluoro-8-isocyano-3,4-dihydro-2H-chromen-5-yl)oxy]pyridazine
CID 171417526
6-bromo-8-fluoro-9-isocyano-2,5-dihydro-1-benzoxepine
CID 171417570
(2S)-2-(4-fluoro-2,3-dihydro-1-benzofuran-7-yl)azetidine
CID 130639912
(2R)-2-(7,8-difluoro-3,4-dihydro-2H-chromen-5-yl)pyrrolidine
CID 66519564
4-(2-fluoro-4-propylphenyl)oxane
CID 153081672
3-(4,6-difluoro-2,3-dihydro-1-benzofuran-7-yl)pyrrolidine
CID 117322941
4-(4-ethyl-2-fluorophenyl)oxane
CID 149055517
4-(2-bromo-3-fluorophenyl)oxane
CID 117104485
2-fluoro-6-(oxan-4-yl)phenol
CID 117104483
1-(5,7-difluoro-2,3-dihydro-1-benzofuran-4-yl)cyclopropan-1-amine
CID 117301025
7-chloro-5-isocyano-4-propan-2-yl-2,3-dihydro-1-benzofuran
CID 171424762

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran?
The IUPAC name of 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran (CID 176639780) is 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran?
The canonical SMILES for 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran is [C-]#[N+]c1c(F)cc(C2CCOCC2)c2c1OCC2.
What is the InChIKey of 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran?
The InChIKey is SOMNBFAOTGEDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-16-13-12(15)8-11(9-2-5-17-6-3-9)10-4-7-18-14(10)13/h8-9H,2-7H2.
What are the key properties of 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran?
6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran has a molecular weight of 247.27 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-7-isocyano-4-(oxan-4-yl)-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 176639780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).