1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol

C12H12ClFO3 — CID 117400328

IUPAC1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
SMILESOC1(c2c(F)c(Cl)cc3c2OCCCO3)CC1
InChIInChI=1S/C12H12ClFO3/c13-7-6-8-11(17-5-1-4-16-8)9(10(7)14)12(15)2-3-12/h6,15H,1-5H2
InChIKeyPWCQUCRJHMFIET-UHFFFAOYSA-N
MW258.68 g/mol
LogP2.62
Rot. Bonds1

About 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol

1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol (PubChem CID 117400328) has the molecular formula C12H12ClFO3 and a molecular weight of 258.68 g/mol. Its IUPAC name is 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol.

Molecular Properties

Compound Name1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
PubChem CID117400328
Molecular FormulaC12H12ClFO3
Molecular Weight258.68 g/mol
Exact Mass258.05
IUPAC Name1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
SMILESOC1(c2c(F)c(Cl)cc3c2OCCCO3)CC1
InChIInChI=1S/C12H12ClFO3/c13-7-6-8-11(17-5-1-4-16-8)9(10(7)14)12(15)2-3-12/h6,15H,1-5H2
InChIKeyPWCQUCRJHMFIET-UHFFFAOYSA-N
XLogP2.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.68
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
1-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117395016
1-(6-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117321670
1-[(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]cyclopropan-1-ol
CID 117400326
1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117458874
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopentan-1-amine
CID 117397549
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclopropane-1-carboxylic acid
CID 117400135
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-3-methylbutanoic acid
CID 117487535
[1-(6-chloro-5-fluoro-1,3-benzodioxol-4-yl)cyclobutyl]methanamine
CID 117397545
1-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-ol
CID 117294683
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580

Frequently Asked Questions

What is the IUPAC name of 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The IUPAC name of 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol (CID 117400328) is 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol.
What is the SMILES notation for 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The canonical SMILES for 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol is OC1(c2c(F)c(Cl)cc3c2OCCCO3)CC1.
What is the InChIKey of 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
The InChIKey is PWCQUCRJHMFIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFO3/c13-7-6-8-11(17-5-1-4-16-8)9(10(7)14)12(15)2-3-12/h6,15H,1-5H2.
What are the key properties of 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol?
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol has a molecular weight of 258.68 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol is sourced from PubChem (CID 117400328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).