(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

C17H15FO2 — CID 3073219

IUPAC(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCCO2)c1ccccc1F
InChIInChI=1S/C17H15FO2/c18-15-7-2-1-6-14(15)17(19)13-8-9-16-12(11-13)5-3-4-10-20-16/h1-2,6-9,11H,3-5,10H2
InChIKeyIFKAKKJPTCFAJB-UHFFFAOYSA-N
MW270.30 g/mol
LogP3.77
Rot. Bonds2

About (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone

(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (PubChem CID 3073219) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
PubChem CID3073219
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone
SMILESO=C(c1ccc2c(c1)CCCCO2)c1ccccc1F
InChIInChI=1S/C17H15FO2/c18-15-7-2-1-6-14(15)17(19)13-8-9-16-12(11-13)5-3-4-10-20-16/h1-2,6-9,11H,3-5,10H2
InChIKeyIFKAKKJPTCFAJB-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The IUPAC name of (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone (CID 3073219) is (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone.
What is the SMILES notation for (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The canonical SMILES for (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is O=C(c1ccc2c(c1)CCCCO2)c1ccccc1F.
What is the InChIKey of (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
The InChIKey is IFKAKKJPTCFAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO2/c18-15-7-2-1-6-14(15)17(19)13-8-9-16-12(11-13)5-3-4-10-20-16/h1-2,6-9,11H,3-5,10H2.
What are the key properties of (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone?
(2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone has a molecular weight of 270.30 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-(2,3,4,5-tetrahydro-1-benzoxepin-7-yl)methanone is sourced from PubChem (CID 3073219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).