1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol

C13H14F2O3 — CID 117393679

IUPAC1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
SMILESOC1(c2cc3c(cc2C(F)F)OCCCO3)CC1
InChIInChI=1S/C13H14F2O3/c14-12(15)8-6-10-11(18-5-1-4-17-10)7-9(8)13(16)2-3-13/h6-7,12,16H,1-5H2
InChIKeyHUTQCKYRBWYPQL-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.77
Rot. Bonds2

About 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol

1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol (PubChem CID 117393679) has the molecular formula C13H14F2O3 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol.

Molecular Properties

Compound Name1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
PubChem CID117393679
Molecular FormulaC13H14F2O3
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol
SMILESOC1(c2cc3c(cc2C(F)F)OCCCO3)CC1
InChIInChI=1S/C13H14F2O3/c14-12(15)8-6-10-11(18-5-1-4-17-10)7-9(8)13(16)2-3-13/h6-7,12,16H,1-5H2
InChIKeyHUTQCKYRBWYPQL-UHFFFAOYSA-N
XLogP2.77
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]cyclopropan-1-amine
CID 84791254
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
4-[7-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]piperidine
CID 117455371
1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400
7-(difluoromethyl)-8-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117390458
1-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-ol
CID 117314324
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117321670
2-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propan-1-ol
CID 117362154
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
2-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-ol
CID 117325368
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040

Frequently Asked Questions

What is the IUPAC name of 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol?
The IUPAC name of 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol (CID 117393679) is 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol.
What is the SMILES notation for 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol?
The canonical SMILES for 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol is OC1(c2cc3c(cc2C(F)F)OCCCO3)CC1.
What is the InChIKey of 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol?
The InChIKey is HUTQCKYRBWYPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3/c14-12(15)8-6-10-11(18-5-1-4-17-10)7-9(8)13(16)2-3-13/h6-7,12,16H,1-5H2.
What are the key properties of 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol?
1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol has a molecular weight of 256.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(difluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclopropan-1-ol is sourced from PubChem (CID 117393679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).