ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate

C13H15FO3 — CID 82243513

IUPACethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
SMILESCCOC(=O)C1CCCOc2c(F)cccc21
InChIInChI=1S/C13H15FO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyOIZPMRCWSXWDOI-UHFFFAOYSA-N
MW238.26 g/mol
LogP2.64
Rot. Bonds2

About ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate

ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate (PubChem CID 82243513) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
PubChem CID82243513
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
SMILESCCOC(=O)C1CCCOc2c(F)cccc21
InChIInChI=1S/C13H15FO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyOIZPMRCWSXWDOI-UHFFFAOYSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
CID 82252135
9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153235
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
ethyl (5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-5-carboxylate
CID 124678849
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
(4S)-4-butan-2-yl-8-fluoro-3,4-dihydro-2H-chromene
CID 71102277
ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 18319512
ethyl 5,6,7,8-tetrahydroquinoline-5-carboxylate
CID 134691870

Frequently Asked Questions

What is the IUPAC name of ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The IUPAC name of ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate (CID 82243513) is ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate.
What is the SMILES notation for ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The canonical SMILES for ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate is CCOC(=O)C1CCCOc2c(F)cccc21.
What is the InChIKey of ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The InChIKey is OIZPMRCWSXWDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3.
What are the key properties of ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate has a molecular weight of 238.26 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-fluoro-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate is sourced from PubChem (CID 82243513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).