ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene

C12H17F — CID 163302643

IUPACethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1F.CC
InChIInChI=1S/C10H11F.C2H6/c1-7(2)10-8(3)5-4-6-9(10)11;1-2/h4-6H,1H2,2-3H3;1-2H3
InChIKeyDBQNJQYLWXSMKD-UHFFFAOYSA-N
MW180.27 g/mol
LogP4.19
Rot. Bonds1

About ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene

ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene (PubChem CID 163302643) has the molecular formula C12H17F and a molecular weight of 180.27 g/mol. Its IUPAC name is ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Nameethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
PubChem CID163302643
Molecular FormulaC12H17F
Molecular Weight180.27 g/mol
Exact Mass180.13
IUPAC Nameethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1F.CC
InChIInChI=1S/C10H11F.C2H6/c1-7(2)10-8(3)5-4-6-9(10)11;1-2/h4-6H,1H2,2-3H3;1-2H3
InChIKeyDBQNJQYLWXSMKD-UHFFFAOYSA-N
XLogP4.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene?
The IUPAC name of ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene (CID 163302643) is ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene?
The canonical SMILES for ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene is C=C(C)c1c(C)cccc1F.CC.
What is the InChIKey of ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene?
The InChIKey is DBQNJQYLWXSMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F.C2H6/c1-7(2)10-8(3)5-4-6-9(10)11;1-2/h4-6H,1H2,2-3H3;1-2H3.
What are the key properties of ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene?
ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene has a molecular weight of 180.27 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 163302643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).