(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid

C16H15F3O4 — CID 141222557

IUPAC(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)C2(F)CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H15F3O4/c17-15(7-9-16(18,19)10-8-15)14(22)23-12-4-1-11(2-5-12)3-6-13(20)21/h1-6H,7-10H2,(H,20,21)/b6-3+
InChIKeyHHDSNSGEMWAOPH-ZZXKWVIFSA-N
MW328.29 g/mol
LogP3.61
Rot. Bonds4

About (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid

(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid (PubChem CID 141222557) has the molecular formula C16H15F3O4 and a molecular weight of 328.29 g/mol. Its IUPAC name is (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
PubChem CID141222557
Molecular FormulaC16H15F3O4
Molecular Weight328.29 g/mol
Exact Mass328.09
IUPAC Name(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(OC(=O)C2(F)CCC(F)(F)CC2)cc1
InChIInChI=1S/C16H15F3O4/c17-15(7-9-16(18,19)10-8-15)14(22)23-12-4-1-11(2-5-12)3-6-13(20)21/h1-6H,7-10H2,(H,20,21)/b6-3+
InChIKeyHHDSNSGEMWAOPH-ZZXKWVIFSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(Z)-3-phenylprop-2-enoic acid
CID 5372954
[4-[(1E,6E)-7-[4-(1-aminocyclopropanecarbonyl)oxyphenyl]-4-hydroxy-3,5-dioxohepta-1,6-dienyl]phenyl] 1-aminocyclopropane-1-carboxylate
CID 46239038
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
(E)-3-[4-[4-(trifluoromethyl)cyclohexanecarbonyl]oxyphenyl]prop-2-enoic acid
CID 68611160
3-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]prop-2-enoic acid
CID 169461062
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid (CID 141222557) is (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(OC(=O)C2(F)CCC(F)(F)CC2)cc1.
What is the InChIKey of (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is HHDSNSGEMWAOPH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15F3O4/c17-15(7-9-16(18,19)10-8-15)14(22)23-12-4-1-11(2-5-12)3-6-13(20)21/h1-6H,7-10H2,(H,20,21)/b6-3+.
What are the key properties of (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid?
(E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 328.29 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(1,4,4-trifluorocyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 141222557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).