3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate

C10H12F3O2- — CID 154221175

IUPAC3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCC1(C=C(C(=O)[O-])C(F)(F)F)CCCC1
InChIInChI=1S/C10H13F3O2/c1-9(4-2-3-5-9)6-7(8(14)15)10(11,12)13/h6H,2-5H2,1H3,(H,14,15)/p-1
InChIKeyFAEXCWSZHREMBA-UHFFFAOYSA-M
MW221.20 g/mol
LogP1.81
Rot. Bonds2

About 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate

3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate (PubChem CID 154221175) has the molecular formula C10H12F3O2- and a molecular weight of 221.20 g/mol. Its IUPAC name is 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate
PubChem CID154221175
Molecular FormulaC10H12F3O2-
Molecular Weight221.20 g/mol
Exact Mass221.08
IUPAC Name3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate
SMILESCC1(C=C(C(=O)[O-])C(F)(F)F)CCCC1
InChIInChI=1S/C10H13F3O2/c1-9(4-2-3-5-9)6-7(8(14)15)10(11,12)13/h6H,2-5H2,1H3,(H,14,15)/p-1
InChIKeyFAEXCWSZHREMBA-UHFFFAOYSA-M
XLogP1.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.20
LogP ≤ 51.81
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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Related Compounds

(E)-2-methyl-3-(1-methylcyclohexyl)prop-2-enoic acid
CID 21029123
5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
CID 53445127
spiro[2.5]octane;2,2,2-trifluoroacetic acid
CID 68898433
2-tert-butyl-4,4,4-trifluorobut-2-enoate
CID 154181955
gallium tris(1-methylcyclopentane-1-carboxylate)
CID 22604540
6-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 90185681
(2-hydroxy-2-methylcyclohexyl) 2,2,2-trifluoroacetate
CID 140961573
2,2-difluoro-5-(1-methylcyclopentyl)oxy-5-oxopentanoate
CID 155650708
azocan-1-ium;2,2,2-trifluoroacetate
CID 162469038
1-(1,1-difluoroethyl)cyclopentane-1-carbaldehyde
CID 84764469
samarium(3+);(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 15242750
2,2,2-trifluoroacetate acetate
CID 19379527

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate (CID 154221175) is 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate is CC1(C=C(C(=O)[O-])C(F)(F)F)CCCC1.
What is the InChIKey of 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is FAEXCWSZHREMBA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H13F3O2/c1-9(4-2-3-5-9)6-7(8(14)15)10(11,12)13/h6H,2-5H2,1H3,(H,14,15)/p-1.
What are the key properties of 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate?
3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 221.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 154221175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).