[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate

C19H28F6O3 — CID 163644671

IUPAC[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1C[C@@H]2CCC1C2
InChIInChI=1S/C19H28F6O3/c1-4-16(3,5-2)15(26)28-14(13-9-11-6-7-12(13)8-11)10-17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3/t11-,12?,13?,14?/m1/s1
InChIKeyIHFYGUMMISZUKN-NTXGFPLRSA-N
MW418.42 g/mol
LogP5.41
Rot. Bonds7

About [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate

[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate (PubChem CID 163644671) has the molecular formula C19H28F6O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate
PubChem CID163644671
Molecular FormulaC19H28F6O3
Molecular Weight418.42 g/mol
Exact Mass418.19
IUPAC Name[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1C[C@@H]2CCC1C2
InChIInChI=1S/C19H28F6O3/c1-4-16(3,5-2)15(26)28-14(13-9-11-6-7-12(13)8-11)10-17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3/t11-,12?,13?,14?/m1/s1
InChIKeyIHFYGUMMISZUKN-NTXGFPLRSA-N
XLogP5.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate (CID 163644671) is [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1C[C@@H]2CCC1C2.
What is the InChIKey of [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate?
The InChIKey is IHFYGUMMISZUKN-NTXGFPLRSA-N. The full InChI is InChI=1S/C19H28F6O3/c1-4-16(3,5-2)15(26)28-14(13-9-11-6-7-12(13)8-11)10-17(27,18(20,21)22)19(23,24)25/h11-14,27H,4-10H2,1-3H3/t11-,12?,13?,14?/m1/s1.
What are the key properties of [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate?
[1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate has a molecular weight of 418.42 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4R)-2-bicyclo[2.2.1]heptanyl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 163644671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).