2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene

C11H13F — CID 142162994

IUPAC2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
SMILESCC/C=C/c1c(C)cccc1F
InChIInChI=1S/C11H13F/c1-3-4-7-10-9(2)6-5-8-11(10)12/h4-8H,3H2,1-2H3/b7-4+
InChIKeySMEKRWUZQBNMMT-QPJJXVBHSA-N
MW164.22 g/mol
LogP3.56
Rot. Bonds2

About 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene

2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene (PubChem CID 142162994) has the molecular formula C11H13F and a molecular weight of 164.22 g/mol. Its IUPAC name is 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
PubChem CID142162994
Molecular FormulaC11H13F
Molecular Weight164.22 g/mol
Exact Mass164.10
IUPAC Name2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene
SMILESCC/C=C/c1c(C)cccc1F
InChIInChI=1S/C11H13F/c1-3-4-7-10-9(2)6-5-8-11(10)12/h4-8H,3H2,1-2H3/b7-4+
InChIKeySMEKRWUZQBNMMT-QPJJXVBHSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.22
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene?
The IUPAC name of 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene (CID 142162994) is 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene.
What is the SMILES notation for 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene?
The canonical SMILES for 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene is CC/C=C/c1c(C)cccc1F.
What is the InChIKey of 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene?
The InChIKey is SMEKRWUZQBNMMT-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H13F/c1-3-4-7-10-9(2)6-5-8-11(10)12/h4-8H,3H2,1-2H3/b7-4+.
What are the key properties of 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene?
2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene has a molecular weight of 164.22 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-1-enyl]-1-fluoro-3-methylbenzene is sourced from PubChem (CID 142162994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).