5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene

C9H13FO — CID 70336641

IUPAC5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCC(F)C1C=CC=CC1
InChIInChI=1S/C9H13FO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-5,8-9H,6-7H2,1H3
InChIKeyNVZHHPMWKJCBIY-UHFFFAOYSA-N
MW156.20 g/mol
LogP2.10
Rot. Bonds3

About 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene

5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene (PubChem CID 70336641) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene
PubChem CID70336641
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene
SMILESCOCC(F)C1C=CC=CC1
InChIInChI=1S/C9H13FO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-5,8-9H,6-7H2,1H3
InChIKeyNVZHHPMWKJCBIY-UHFFFAOYSA-N
XLogP2.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene (CID 70336641) is 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene is COCC(F)C1C=CC=CC1.
What is the InChIKey of 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene?
The InChIKey is NVZHHPMWKJCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO/c1-11-7-9(10)8-5-3-2-4-6-8/h2-5,8-9H,6-7H2,1H3.
What are the key properties of 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene?
5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene has a molecular weight of 156.20 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-fluoro-2-methoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 70336641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).