ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene

C22H28F2 — CID 144776411

IUPACethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene
SMILESC=Cc1cc(F)cc(CCc2cc(C)cc(C(C)(C)F)c2)c1.CC
InChIInChI=1S/C20H22F2.C2H6/c1-5-15-10-17(13-19(21)12-15)7-6-16-8-14(2)9-18(11-16)20(3,4)22;1-2/h5,8-13H,1,6-7H2,2-4H3;1-2H3
InChIKeyCMPLAXLYIFTHLM-UHFFFAOYSA-N
MW330.46 g/mol
LogP6.79
Rot. Bonds5

About ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene

ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene (PubChem CID 144776411) has the molecular formula C22H28F2 and a molecular weight of 330.46 g/mol. Its IUPAC name is ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene.

Molecular Properties

Compound Nameethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene
PubChem CID144776411
Molecular FormulaC22H28F2
Molecular Weight330.46 g/mol
Exact Mass330.22
IUPAC Nameethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene
SMILESC=Cc1cc(F)cc(CCc2cc(C)cc(C(C)(C)F)c2)c1.CC
InChIInChI=1S/C20H22F2.C2H6/c1-5-15-10-17(13-19(21)12-15)7-6-16-8-14(2)9-18(11-16)20(3,4)22;1-2/h5,8-13H,1,6-7H2,2-4H3;1-2H3
InChIKeyCMPLAXLYIFTHLM-UHFFFAOYSA-N
XLogP6.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.46
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene?
The IUPAC name of ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene (CID 144776411) is ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene.
What is the SMILES notation for ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene?
The canonical SMILES for ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene is C=Cc1cc(F)cc(CCc2cc(C)cc(C(C)(C)F)c2)c1.CC.
What is the InChIKey of ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene?
The InChIKey is CMPLAXLYIFTHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2.C2H6/c1-5-15-10-17(13-19(21)12-15)7-6-16-8-14(2)9-18(11-16)20(3,4)22;1-2/h5,8-13H,1,6-7H2,2-4H3;1-2H3.
What are the key properties of ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene?
ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene has a molecular weight of 330.46 g/mol, XLogP of 6.79, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethenyl-3-fluoro-5-[2-[3-(2-fluoropropan-2-yl)-5-methylphenyl]ethyl]benzene is sourced from PubChem (CID 144776411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).