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

C10H13F3O2 — CID 21030532

IUPAC(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9/h1,3-6H2,2H3
InChIKeyBYBXHYGYLGEFEZ-UHFFFAOYSA-N
MW222.21 g/mol
LogP2.98
Rot. Bonds2

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

(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 21030532) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID21030532
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(C)CCCC1)C(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9/h1,3-6H2,2H3
InChIKeyBYBXHYGYLGEFEZ-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 52.98
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-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate (CID 21030532) is (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(C)CCCC1)C(F)(F)F.
What is the InChIKey of (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is BYBXHYGYLGEFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-7(10(11,12)13)8(14)15-9(2)5-3-4-6-9/h1,3-6H2,2H3.
What are the key properties of (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate?
(1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 222.21 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 21030532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).