ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

C14H14BrF3O3 — CID 134943686

IUPACethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrF3O3/c1-3-21-12(19)13(20,14(16,17)18)8-9(2)10-4-6-11(15)7-5-10/h4-7,20H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyTUAVRHNDVUXAEV-ZDUSSCGKSA-N
MW367.16 g/mol
LogP3.71
Rot. Bonds5

About ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate

ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (PubChem CID 134943686) has the molecular formula C14H14BrF3O3 and a molecular weight of 367.16 g/mol. Its IUPAC name is ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
PubChem CID134943686
Molecular FormulaC14H14BrF3O3
Molecular Weight367.16 g/mol
Exact Mass366.01
IUPAC Nameethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
SMILESC=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrF3O3/c1-3-21-12(19)13(20,14(16,17)18)8-9(2)10-4-6-11(15)7-5-10/h4-7,20H,2-3,8H2,1H3/t13-/m0/s1
InChIKeyTUAVRHNDVUXAEV-ZDUSSCGKSA-N
XLogP3.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.16
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate (CID 134943686) is ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is C=C(C[C@](O)(C(=O)OCC)C(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is TUAVRHNDVUXAEV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14BrF3O3/c1-3-21-12(19)13(20,14(16,17)18)8-9(2)10-4-6-11(15)7-5-10/h4-7,20H,2-3,8H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate?
ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 367.16 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(4-bromophenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 134943686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).