2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid

C15H18F6O3 — CID 91403907

IUPAC2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
SMILESC=C(CC12CCC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)O
InChIInChI=1S/C15H18F6O3/c1-8(11(22)23)4-12-3-2-9(5-12)10(6-12)7-13(24,14(16,17)18)15(19,20)21/h9-10,24H,1-7H2,(H,22,23)
InChIKeyYLGLTHIYCREDRT-UHFFFAOYSA-N
MW360.29 g/mol
LogP4.07
Rot. Bonds5

About 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid

2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid (PubChem CID 91403907) has the molecular formula C15H18F6O3 and a molecular weight of 360.29 g/mol. Its IUPAC name is 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
PubChem CID91403907
Molecular FormulaC15H18F6O3
Molecular Weight360.29 g/mol
Exact Mass360.12
IUPAC Name2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
SMILESC=C(CC12CCC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)O
InChIInChI=1S/C15H18F6O3/c1-8(11(22)23)4-12-3-2-9(5-12)10(6-12)7-13(24,14(16,17)18)15(19,20)21/h9-10,24H,1-7H2,(H,22,23)
InChIKeyYLGLTHIYCREDRT-UHFFFAOYSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Bicyclo[2.2.1]heptanyl)-4,4-difluoro-2-methylidenebutanoic acid
CID 54466600
2-[[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126405
2-[[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87126504
2-[6-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 87402613
2-[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 87541535
2-[[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid
CID 87542021
3-[2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)prop-2-enoic acid
CID 90773595
3-Fluoro-2-[2,3,3,4,5,5,6,6-octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 90909570
2-(2-Bicyclo[2.2.1]heptanylmethyl)-6,6,6-trifluoro-5-hydroxy-5-(trifluoromethyl)hex-2-enoic acid
CID 90957271
2-Methyl-3-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 91510005
2-[[2-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid
CID 91617013
2-[5-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]prop-2-enoic acid
CID 123753695

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid (CID 91403907) is 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid is C=C(CC12CCC(C1)C(CC(O)(C(F)(F)F)C(F)(F)F)C2)C(=O)O.
What is the InChIKey of 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
The InChIKey is YLGLTHIYCREDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O3/c1-8(11(22)23)4-12-3-2-9(5-12)10(6-12)7-13(24,14(16,17)18)15(19,20)21/h9-10,24H,1-7H2,(H,22,23).
What are the key properties of 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid?
2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid has a molecular weight of 360.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-1-bicyclo[2.2.1]heptanyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 91403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).