7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol

C12H15FO2 — CID 65297172

IUPAC7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
SMILESCc1cc2c(c(C)c1F)C(O)COCC2
InChIInChI=1S/C12H15FO2/c1-7-5-9-3-4-15-6-10(14)11(9)8(2)12(7)13/h5,10,14H,3-4,6H2,1-2H3
InChIKeyIHNDCLPIGVMJFX-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.05
Rot. Bonds

About 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol

7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (PubChem CID 65297172) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol.

Molecular Properties

Compound Name7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
PubChem CID65297172
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
SMILESCc1cc2c(c(C)c1F)C(O)COCC2
InChIInChI=1S/C12H15FO2/c1-7-5-9-3-4-15-6-10(14)11(9)8(2)12(7)13/h5,10,14H,3-4,6H2,1-2H3
InChIKeyIHNDCLPIGVMJFX-UHFFFAOYSA-N
XLogP2.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The IUPAC name of 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol (CID 65297172) is 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol.
What is the SMILES notation for 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The canonical SMILES for 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol is Cc1cc2c(c(C)c1F)C(O)COCC2.
What is the InChIKey of 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
The InChIKey is IHNDCLPIGVMJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-7-5-9-3-4-15-6-10(14)11(9)8(2)12(7)13/h5,10,14H,3-4,6H2,1-2H3.
What are the key properties of 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol?
7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol has a molecular weight of 210.25 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6,8-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol is sourced from PubChem (CID 65297172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).