3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene

C9H9F3 — CID 163690170

IUPAC3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene
SMILESC=C=C(C(=C)C)C(=C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-5-8(6(2)3)7(4)9(10,11)12/h1-2,4H2,3H3
InChIKeyJSHVYCGKFJWZLC-UHFFFAOYSA-N
MW174.16 g/mol
LogP3.39
Rot. Bonds2

About 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene

3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene (PubChem CID 163690170) has the molecular formula C9H9F3 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene.

Molecular Properties

Compound Name3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene
PubChem CID163690170
Molecular FormulaC9H9F3
Molecular Weight174.16 g/mol
Exact Mass174.07
IUPAC Name3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene
SMILESC=C=C(C(=C)C)C(=C)C(F)(F)F
InChIInChI=1S/C9H9F3/c1-5-8(6(2)3)7(4)9(10,11)12/h1-2,4H2,3H3
InChIKeyJSHVYCGKFJWZLC-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene?
The IUPAC name of 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene (CID 163690170) is 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene.
What is the SMILES notation for 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene?
The canonical SMILES for 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene is C=C=C(C(=C)C)C(=C)C(F)(F)F.
What is the InChIKey of 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene?
The InChIKey is JSHVYCGKFJWZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3/c1-5-8(6(2)3)7(4)9(10,11)12/h1-2,4H2,3H3.
What are the key properties of 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene?
3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene has a molecular weight of 174.16 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-1-en-2-yl-4-(trifluoromethyl)penta-1,2,4-triene is sourced from PubChem (CID 163690170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).