7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

C14H14FNO3 — CID 117412135

IUPAC7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(F)c1cc2c(c(C3(N=C=O)CC3)c1)OCCO2
InChIInChI=1S/C14H14FNO3/c1-9(15)10-6-11(14(2-3-14)16-8-17)13-12(7-10)18-4-5-19-13/h6-7,9H,2-5H2,1H3
InChIKeyBFFVEZFYGOYQEG-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.81
Rot. Bonds3

About 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine

7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117412135) has the molecular formula C14H14FNO3 and a molecular weight of 263.27 g/mol. Its IUPAC name is 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117412135
Molecular FormulaC14H14FNO3
Molecular Weight263.27 g/mol
Exact Mass263.10
IUPAC Name7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(F)c1cc2c(c(C3(N=C=O)CC3)c1)OCCO2
InChIInChI=1S/C14H14FNO3/c1-9(15)10-6-11(14(2-3-14)16-8-17)13-12(7-10)18-4-5-19-13/h6-7,9H,2-5H2,1H3
InChIKeyBFFVEZFYGOYQEG-UHFFFAOYSA-N
XLogP2.81
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
5-chloro-6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418350
7-chloro-6-(1-isocyanatocyclopropyl)-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 117418352
4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
CID 117322713
5-fluoro-8-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117341662
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
4-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333934
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117463717

Frequently Asked Questions

What is the IUPAC name of 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine (CID 117412135) is 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is CC(F)c1cc2c(c(C3(N=C=O)CC3)c1)OCCO2.
What is the InChIKey of 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is BFFVEZFYGOYQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO3/c1-9(15)10-6-11(14(2-3-14)16-8-17)13-12(7-10)18-4-5-19-13/h6-7,9H,2-5H2,1H3.
What are the key properties of 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine?
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 263.27 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117412135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).