7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine

C9H13FO — CID 146420597

IUPAC7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine
SMILESCCC1=CC(CF)=CCCO1
InChIInChI=1S/C9H13FO/c1-2-9-6-8(7-10)4-3-5-11-9/h4,6H,2-3,5,7H2,1H3
InChIKeyVKILIOPIGAQOJO-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.60
Rot. Bonds2

About 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine

7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine (PubChem CID 146420597) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine.

Molecular Properties

Compound Name7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine
PubChem CID146420597
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine
SMILESCCC1=CC(CF)=CCCO1
InChIInChI=1S/C9H13FO/c1-2-9-6-8(7-10)4-3-5-11-9/h4,6H,2-3,5,7H2,1H3
InChIKeyVKILIOPIGAQOJO-UHFFFAOYSA-N
XLogP2.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine?
The IUPAC name of 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine (CID 146420597) is 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine.
What is the SMILES notation for 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine?
The canonical SMILES for 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine is CCC1=CC(CF)=CCCO1.
What is the InChIKey of 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine?
The InChIKey is VKILIOPIGAQOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-2-9-6-8(7-10)4-3-5-11-9/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine?
7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine has a molecular weight of 156.20 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-5-(fluoromethyl)-2,3-dihydrooxepine is sourced from PubChem (CID 146420597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).