6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran

C11H14BrFO — CID 142869295

IUPAC6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
SMILESCCC1=C(/C(Br)=C\C(C)F)OCC=C1
InChIInChI=1S/C11H14BrFO/c1-3-9-5-4-6-14-11(9)10(12)7-8(2)13/h4-5,7-8H,3,6H2,1-2H3/b10-7+
InChIKeyQFBASZAVVPVGCA-JXMROGBWSA-N
MW261.13 g/mol
LogP3.87
Rot. Bonds3

About 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran

6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran (PubChem CID 142869295) has the molecular formula C11H14BrFO and a molecular weight of 261.13 g/mol. Its IUPAC name is 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran.

Molecular Properties

Compound Name6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
PubChem CID142869295
Molecular FormulaC11H14BrFO
Molecular Weight261.13 g/mol
Exact Mass260.02
IUPAC Name6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
SMILESCCC1=C(/C(Br)=C\C(C)F)OCC=C1
InChIInChI=1S/C11H14BrFO/c1-3-9-5-4-6-14-11(9)10(12)7-8(2)13/h4-5,7-8H,3,6H2,1-2H3/b10-7+
InChIKeyQFBASZAVVPVGCA-JXMROGBWSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-Bromoethyl)-5-ethoxy-5,6-difluorocyclohexa-1,3-diene
CID 22913619
5-(1-Bromoethoxy)-5-fluorocyclohexa-1,3-diene
CID 66625835
2-Bromo-5-butoxy-6-fluorocyclohexa-1,3-diene
CID 68274712
2-Bromo-5-ethoxy-5-fluorocyclohexa-1,3-diene
CID 70275594
4-Bromo-1-fluoro-2-(3-methoxypropoxy)cyclohexa-1,3-diene
CID 70334268
5-Bromo-5-butoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 70544878
2-(2-Fluoroethoxy)-5-methylcyclohexa-1,3-diene
CID 88574758
1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
CID 89326163
2-Ethoxy-1-fluorocyclohexa-1,3-diene
CID 89812511
3-Ethoxy-2-fluoro-1-methylcyclohexa-1,3-diene
CID 123523594
1,6-Difluoro-2-methoxy-5-methylidenecyclohexa-1,3-diene
CID 123722385
2-(1-Fluoroethoxy)-5-methylhexa-1,3,5-triene
CID 123750418

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran?
The IUPAC name of 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran (CID 142869295) is 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran.
What is the SMILES notation for 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran?
The canonical SMILES for 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran is CCC1=C(/C(Br)=C\C(C)F)OCC=C1.
What is the InChIKey of 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran?
The InChIKey is QFBASZAVVPVGCA-JXMROGBWSA-N. The full InChI is InChI=1S/C11H14BrFO/c1-3-9-5-4-6-14-11(9)10(12)7-8(2)13/h4-5,7-8H,3,6H2,1-2H3/b10-7+.
What are the key properties of 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran?
6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran has a molecular weight of 261.13 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran is sourced from PubChem (CID 142869295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).