(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate

C13H19F3O2 — CID 21030531

IUPAC(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCC)CCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-4-7-12(8-5-6-9-12)18-11(17)10(2)13(14,15)16/h2-9H2,1H3
InChIKeyZYZRKDGUHLBNMO-UHFFFAOYSA-N
MW264.29 g/mol
LogP4.15
Rot. Bonds5

About (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate

(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 21030531) has the molecular formula C13H19F3O2 and a molecular weight of 264.29 g/mol. Its IUPAC name is (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID21030531
Molecular FormulaC13H19F3O2
Molecular Weight264.29 g/mol
Exact Mass264.13
IUPAC Name(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CCCC)CCCC1)C(F)(F)F
InChIInChI=1S/C13H19F3O2/c1-3-4-7-12(8-5-6-9-12)18-11(17)10(2)13(14,15)16/h2-9H2,1H3
InChIKeyZYZRKDGUHLBNMO-UHFFFAOYSA-N
XLogP4.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate (CID 21030531) is (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CCCC)CCCC1)C(F)(F)F.
What is the InChIKey of (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is ZYZRKDGUHLBNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3O2/c1-3-4-7-12(8-5-6-9-12)18-11(17)10(2)13(14,15)16/h2-9H2,1H3.
What are the key properties of (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
(1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 264.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 21030531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).