methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C13H12BrF3O3 — CID 102173225

IUPACmethyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OC)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrF3O3/c1-8(9-3-5-10(14)6-4-9)7-12(19,11(18)20-2)13(15,16)17/h3-6,19H,1,7H2,2H3/t12-/m1/s1
InChIKeyYMSPNIJNTXEKPM-GFCCVEGCSA-N
MW353.13 g/mol
LogP3.32
Rot. Bonds4

About methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102173225) has the molecular formula C13H12BrF3O3 and a molecular weight of 353.13 g/mol. Its IUPAC name is methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID102173225
Molecular FormulaC13H12BrF3O3
Molecular Weight353.13 g/mol
Exact Mass351.99
IUPAC Namemethyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@@](O)(C(=O)OC)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C13H12BrF3O3/c1-8(9-3-5-10(14)6-4-9)7-12(19,11(18)20-2)13(15,16)17/h3-6,19H,1,7H2,2H3/t12-/m1/s1
InChIKeyYMSPNIJNTXEKPM-GFCCVEGCSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 102173225) is methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@@](O)(C(=O)OC)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is YMSPNIJNTXEKPM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12BrF3O3/c1-8(9-3-5-10(14)6-4-9)7-12(19,11(18)20-2)13(15,16)17/h3-6,19H,1,7H2,2H3/t12-/m1/s1.
What are the key properties of methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 353.13 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102173225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).