1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene

C37H47BrClF5S — CID 162155691

IUPAC1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene
SMILESC/C=C/F.C=CC.CC(/C=C/F)CCCC(C)(C)C.F/C=C/Cl.F/C=C/c1ccc(Br)cc1.F/C=C/c1csc2ccccc12
InChIInChI=1S/C11H21F.C10H7FS.C8H6BrF.C3H5F.C3H6.C2H2ClF/c1-10(7-9-12)6-5-8-11(2,3)4;11-6-5-8-7-12-10-4-2-1-3-9(8)10;9-8-3-1-7(2-4-8)5-6-10;1-2-3-4;1-3-2;3-1-2-4/h7,9-10H,5-6,8H2,1-4H3;1-7H;1-6H;2-3H,1H3;3H,1H2,2H3;1-2H/b9-7+;2*6-5+;3-2+;;2-1+
InChIKeyZLUHKKWJZMIEKE-YRUMERDISA-N
MW734.20 g/mol
LogP15.90
Rot. Bonds6

About 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene

1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene (PubChem CID 162155691) has the molecular formula C37H47BrClF5S and a molecular weight of 734.20 g/mol. Its IUPAC name is 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene.

Molecular Properties

Compound Name1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene
PubChem CID162155691
Molecular FormulaC37H47BrClF5S
Molecular Weight734.20 g/mol
Exact Mass732.22
IUPAC Name1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene
SMILESC/C=C/F.C=CC.CC(/C=C/F)CCCC(C)(C)C.F/C=C/Cl.F/C=C/c1ccc(Br)cc1.F/C=C/c1csc2ccccc12
InChIInChI=1S/C11H21F.C10H7FS.C8H6BrF.C3H5F.C3H6.C2H2ClF/c1-10(7-9-12)6-5-8-11(2,3)4;11-6-5-8-7-12-10-4-2-1-3-9(8)10;9-8-3-1-7(2-4-8)5-6-10;1-2-3-4;1-3-2;3-1-2-4/h7,9-10H,5-6,8H2,1-4H3;1-7H;1-6H;2-3H,1H3;3H,1H2,2H3;1-2H/b9-7+;2*6-5+;3-2+;;2-1+
InChIKeyZLUHKKWJZMIEKE-YRUMERDISA-N
XLogP15.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.20
LogP ≤ 515.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene?
The IUPAC name of 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene (CID 162155691) is 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene.
What is the SMILES notation for 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene?
The canonical SMILES for 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene is C/C=C/F.C=CC.CC(/C=C/F)CCCC(C)(C)C.F/C=C/Cl.F/C=C/c1ccc(Br)cc1.F/C=C/c1csc2ccccc12.
What is the InChIKey of 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene?
The InChIKey is ZLUHKKWJZMIEKE-YRUMERDISA-N. The full InChI is InChI=1S/C11H21F.C10H7FS.C8H6BrF.C3H5F.C3H6.C2H2ClF/c1-10(7-9-12)6-5-8-11(2,3)4;11-6-5-8-7-12-10-4-2-1-3-9(8)10;9-8-3-1-7(2-4-8)5-6-10;1-2-3-4;1-3-2;3-1-2-4/h7,9-10H,5-6,8H2,1-4H3;1-7H;1-6H;2-3H,1H3;3H,1H2,2H3;1-2H/b9-7+;2*6-5+;3-2+;;2-1+.
What are the key properties of 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene?
1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene has a molecular weight of 734.20 g/mol, XLogP of 15.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(E)-2-fluoroethenyl]benzene;(E)-1-chloro-2-fluoroethene;3-[(E)-2-fluoroethenyl]-1-benzothiophene;(E)-1-fluoroprop-1-ene;(E)-1-fluoro-3,7,7-trimethyloct-1-ene;prop-1-ene is sourced from PubChem (CID 162155691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).