7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine

C16H18FNO3 — CID 117470497

IUPAC7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(F)c1cc2c(cc1C1(N=C=O)CCCC1)OCCO2
InChIInChI=1S/C16H18FNO3/c1-11(17)12-8-14-15(21-7-6-20-14)9-13(12)16(18-10-19)4-2-3-5-16/h8-9,11H,2-7H2,1H3
InChIKeyFXDZBQRAVOQUAM-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.59
Rot. Bonds3

About 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine

7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117470497) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117470497
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
SMILESCC(F)c1cc2c(cc1C1(N=C=O)CCCC1)OCCO2
InChIInChI=1S/C16H18FNO3/c1-11(17)12-8-14-15(21-7-6-20-14)9-13(12)16(18-10-19)4-2-3-5-16/h8-9,11H,2-7H2,1H3
InChIKeyFXDZBQRAVOQUAM-UHFFFAOYSA-N
XLogP3.59
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.59
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

5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
CID 117482111
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
7-(1-fluoroethyl)-5-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117412135
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
1-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277

Frequently Asked Questions

What is the IUPAC name of 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine (CID 117470497) is 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine is CC(F)c1cc2c(cc1C1(N=C=O)CCCC1)OCCO2.
What is the InChIKey of 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is FXDZBQRAVOQUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-11(17)12-8-14-15(21-7-6-20-14)9-13(12)16(18-10-19)4-2-3-5-16/h8-9,11H,2-7H2,1H3.
What are the key properties of 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine?
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 291.32 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117470497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).