7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

C12H11F2NO3 — CID 117390458

IUPAC7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCc1cc2c(cc1C(F)F)OCCCO2
InChIInChI=1S/C12H11F2NO3/c13-12(14)9-5-11-10(17-2-1-3-18-11)4-8(9)6-15-7-16/h4-5,12H,1-3,6H2
InChIKeyKJJDLXHDICMTAQ-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.62
Rot. Bonds3

About 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine

7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117390458) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117390458
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
SMILESO=C=NCc1cc2c(cc1C(F)F)OCCCO2
InChIInChI=1S/C12H11F2NO3/c13-12(14)9-5-11-10(17-2-1-3-18-11)4-8(9)6-15-7-16/h4-5,12H,1-3,6H2
InChIKeyKJJDLXHDICMTAQ-UHFFFAOYSA-N
XLogP2.62
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.62
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-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
3-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-amine
CID 117359483
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
7-(2-isocyanatoethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 82285759
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
CID 117393679
1-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-2-ol
CID 117362158
3-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanal
CID 117383690
4-[7-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]butan-1-amine
CID 117421949
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887

Frequently Asked Questions

What is the IUPAC name of 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine (CID 117390458) is 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine is O=C=NCc1cc2c(cc1C(F)F)OCCCO2.
What is the InChIKey of 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is KJJDLXHDICMTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-12(14)9-5-11-10(17-2-1-3-18-11)4-8(9)6-15-7-16/h4-5,12H,1-3,6H2.
What are the key properties of 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine?
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 255.22 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117390458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).