(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol

C10H9ClF2O3 — CID 177043518

IUPAC(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
SMILESOCc1cc2c(cc1Cl)OCC(F)(F)CO2
InChIInChI=1S/C10H9ClF2O3/c11-7-2-9-8(1-6(7)3-14)15-4-10(12,13)5-16-9/h1-2,14H,3-5H2
InChIKeyHWBRFWMMEASYFS-UHFFFAOYSA-N
MW250.63 g/mol
LogP2.24
Rot. Bonds1

About (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol

(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol (PubChem CID 177043518) has the molecular formula C10H9ClF2O3 and a molecular weight of 250.63 g/mol. Its IUPAC name is (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol.

Molecular Properties

Compound Name(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
PubChem CID177043518
Molecular FormulaC10H9ClF2O3
Molecular Weight250.63 g/mol
Exact Mass250.02
IUPAC Name(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol
SMILESOCc1cc2c(cc1Cl)OCC(F)(F)CO2
InChIInChI=1S/C10H9ClF2O3/c11-7-2-9-8(1-6(7)3-14)15-4-10(12,13)5-16-9/h1-2,14H,3-5H2
InChIKeyHWBRFWMMEASYFS-UHFFFAOYSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The IUPAC name of (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol (CID 177043518) is (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol.
What is the SMILES notation for (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The canonical SMILES for (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol is OCc1cc2c(cc1Cl)OCC(F)(F)CO2.
What is the InChIKey of (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
The InChIKey is HWBRFWMMEASYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2O3/c11-7-2-9-8(1-6(7)3-14)15-4-10(12,13)5-16-9/h1-2,14H,3-5H2.
What are the key properties of (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol?
(7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol has a molecular weight of 250.63 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-3,3-difluoro-2,4-dihydro-1,5-benzodioxepin-8-yl)methanol is sourced from PubChem (CID 177043518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).