3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid

C16H15F3O4 — CID 167462540

IUPAC3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C16H15F3O4/c1-10(9-13(20)21)14(22)23-15(7-2-8-15)11-3-5-12(6-4-11)16(17,18)19/h3-6H,1-2,7-9H2,(H,20,21)
InChIKeyQHZLHMDQVUXCQQ-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.66
Rot. Bonds5

About 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid

3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid (PubChem CID 167462540) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
PubChem CID167462540
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1
InChIInChI=1S/C16H15F3O4/c1-10(9-13(20)21)14(22)23-15(7-2-8-15)11-3-5-12(6-4-11)16(17,18)19/h3-6H,1-2,7-9H2,(H,20,21)
InChIKeyQHZLHMDQVUXCQQ-UHFFFAOYSA-N
XLogP3.66
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 4-(2-hydroxyethylamino)-2-methylidene-4-oxobutanoate
CID 167462554
2-methylidene-4-oxo-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]cyclobutyl]oxybutanoic acid
CID 163274478
[1-[4-(trifluoromethyl)phenyl]cyclobutyl] 2-methylidene-4-(2-morpholin-4-ylethylamino)-4-oxobutanoate
CID 167462558
4-[1-[4-(1,1-difluoroethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274431
4-[1,1-dioxo-3-[4-(trifluoromethyl)phenyl]thietan-3-yl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274458
2-methylidene-4-oxo-4-[1-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]cyclobutyl]oxybutanoic acid
CID 163274480
4-[1-[4-(difluoromethyl)phenyl]cyclobutyl]oxy-2-methylidene-4-oxobutanoic acid
CID 163274469
1-O-[2-oxo-2-(2,2,2-trichloroethoxy)ethyl] 4-O-[3-[4-(trifluoromethyl)phenyl]oxetan-3-yl] 2-methylidenebutanedioate
CID 163274363
(3R)-4,4,4-trifluoro-3-[2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoyloxy]butanoic acid
CID 162723625
[3-[5-(trifluoromethyl)-2-pyridinyl]oxetan-3-yl] (4Z)-4-amino-4-hydrazinylidene-2-methylidenebutanoate
CID 171535135
cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074
2-[[3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-enoic acid
CID 156537735

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid (CID 167462540) is 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid is C=C(CC(=O)O)C(=O)OC1(c2ccc(C(F)(F)F)cc2)CCC1.
What is the InChIKey of 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid?
The InChIKey is QHZLHMDQVUXCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3O4/c1-10(9-13(20)21)14(22)23-15(7-2-8-15)11-3-5-12(6-4-11)16(17,18)19/h3-6H,1-2,7-9H2,(H,20,21).
What are the key properties of 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid?
3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid has a molecular weight of 328.29 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethyl)phenyl]cyclobutyl]oxycarbonylbut-3-enoic acid is sourced from PubChem (CID 167462540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).