ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine

C14H20F3N — CID 166146543

IUPACethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
SMILESC=C1C=CC(C(C)C)=CN1C(=C)C(F)(F)F.CC
InChIInChI=1S/C12H14F3N.C2H6/c1-8(2)11-6-5-9(3)16(7-11)10(4)12(13,14)15;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyDUZICVVDZKOLDR-UHFFFAOYSA-N
MW259.31 g/mol
LogP5.01
Rot. Bonds2

About ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine

ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine (PubChem CID 166146543) has the molecular formula C14H20F3N and a molecular weight of 259.31 g/mol. Its IUPAC name is ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine.

Molecular Properties

Compound Nameethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
PubChem CID166146543
Molecular FormulaC14H20F3N
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nameethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine
SMILESC=C1C=CC(C(C)C)=CN1C(=C)C(F)(F)F.CC
InChIInChI=1S/C12H14F3N.C2H6/c1-8(2)11-6-5-9(3)16(7-11)10(4)12(13,14)15;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyDUZICVVDZKOLDR-UHFFFAOYSA-N
XLogP5.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.31
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The IUPAC name of ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine (CID 166146543) is ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine.
What is the SMILES notation for ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The canonical SMILES for ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine is C=C1C=CC(C(C)C)=CN1C(=C)C(F)(F)F.CC.
What is the InChIKey of ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
The InChIKey is DUZICVVDZKOLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N.C2H6/c1-8(2)11-6-5-9(3)16(7-11)10(4)12(13,14)15;1-2/h5-8H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine?
ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine has a molecular weight of 259.31 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylidene-5-propan-2-yl-1-(3,3,3-trifluoroprop-1-en-2-yl)pyridine is sourced from PubChem (CID 166146543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).