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

C12H12ClF3O3 — CID 61083341

IUPAC1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H12ClF3O3/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(17)6-12(14,15)16/h4-5,9,17H,1-3,6H2
InChIKeyLHRRANIKDQCQFQ-UHFFFAOYSA-N
MW296.67 g/mol
LogP3.49
Rot. Bonds2

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

1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol (PubChem CID 61083341) has the molecular formula C12H12ClF3O3 and a molecular weight of 296.67 g/mol. Its IUPAC name is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol
PubChem CID61083341
Molecular FormulaC12H12ClF3O3
Molecular Weight296.67 g/mol
Exact Mass296.04
IUPAC Name1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol
SMILESOC(CC(F)(F)F)c1cc2c(cc1Cl)OCCCO2
InChIInChI=1S/C12H12ClF3O3/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(17)6-12(14,15)16/h4-5,9,17H,1-3,6H2
InChIKeyLHRRANIKDQCQFQ-UHFFFAOYSA-N
XLogP3.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.67
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol (CID 61083341) is 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol is OC(CC(F)(F)F)c1cc2c(cc1Cl)OCCCO2.
What is the InChIKey of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol?
The InChIKey is LHRRANIKDQCQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3O3/c13-8-5-11-10(18-2-1-3-19-11)4-7(8)9(17)6-12(14,15)16/h4-5,9,17H,1-3,6H2.
What are the key properties of 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol?
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol has a molecular weight of 296.67 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 61083341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).