2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene

C10H13BrF2O — CID 141481063

IUPAC2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCCCOC1(F)C=CC(Br)=CC1F
InChIInChI=1S/C10H13BrF2O/c1-2-3-6-14-10(13)5-4-8(11)7-9(10)12/h4-5,7,9H,2-3,6H2,1H3
InChIKeyUFFDPEMQRORZLH-UHFFFAOYSA-N
MW267.11 g/mol
LogP3.66
Rot. Bonds4

About 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene

2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene (PubChem CID 141481063) has the molecular formula C10H13BrF2O and a molecular weight of 267.11 g/mol. Its IUPAC name is 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene
PubChem CID141481063
Molecular FormulaC10H13BrF2O
Molecular Weight267.11 g/mol
Exact Mass266.01
IUPAC Name2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene
SMILESCCCCOC1(F)C=CC(Br)=CC1F
InChIInChI=1S/C10H13BrF2O/c1-2-3-6-14-10(13)5-4-8(11)7-9(10)12/h4-5,7,9H,2-3,6H2,1H3
InChIKeyUFFDPEMQRORZLH-UHFFFAOYSA-N
XLogP3.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene?
The IUPAC name of 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene (CID 141481063) is 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene is CCCCOC1(F)C=CC(Br)=CC1F.
What is the InChIKey of 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene?
The InChIKey is UFFDPEMQRORZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2O/c1-2-3-6-14-10(13)5-4-8(11)7-9(10)12/h4-5,7,9H,2-3,6H2,1H3.
What are the key properties of 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene?
2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene has a molecular weight of 267.11 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-butoxy-5,6-difluorocyclohexa-1,3-diene is sourced from PubChem (CID 141481063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).