7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine

C14H12F3NO3 — CID 117482111

IUPAC7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCC1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)10-7-12-11(20-4-5-21-12)6-9(10)13(18-8-19)2-1-3-13/h6-7H,1-5H2
InChIKeyAPWNGJGHCLUQRW-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.19
Rot. Bonds2

About 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine

7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 117482111) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID117482111
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine
SMILESO=C=NC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCC1
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)10-7-12-11(20-4-5-21-12)6-9(10)13(18-8-19)2-1-3-13/h6-7H,1-5H2
InChIKeyAPWNGJGHCLUQRW-UHFFFAOYSA-N
XLogP3.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.19
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

8-(1-isocyanatocyclopropyl)-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117482116
7-(1-fluoroethyl)-6-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxine
CID 117470497
5-(1,1-difluoroethyl)-6-(1-isocyanatocyclopropyl)-1,3-benzodioxole
CID 117421161
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
4-(1-isocyanatocyclopentyl)-5-(trifluoromethyl)benzene-1,2-diol
CID 117463295
1-(1-isocyanatocyclobutyl)-4,5-dimethoxy-2-(trifluoromethyl)benzene
CID 117485360
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
6-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 105489160
5-(1-isocyanatocyclobutyl)-6-methyl-1,3-benzodioxole
CID 117333938
5-fluoro-7-(1-isocyanatocyclopentyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117447554
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine (CID 117482111) is 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine is O=C=NC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCC1.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is APWNGJGHCLUQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)10-7-12-11(20-4-5-21-12)6-9(10)13(18-8-19)2-1-3-13/h6-7H,1-5H2.
What are the key properties of 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine?
7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 299.25 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 117482111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).