ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate

C17H19F3O2 — CID 86708829

IUPACethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H19F3O2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)13-9-14(18)17(20)15(19)10-13/h5,8-12H,2-4,6-7H2,1H3/b8-5+
InChIKeyBBYCMOWTHPWXKI-VMPITWQZSA-N
MW312.33 g/mol
LogP4.50
Rot. Bonds4

About ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate

ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate (PubChem CID 86708829) has the molecular formula C17H19F3O2 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
PubChem CID86708829
Molecular FormulaC17H19F3O2
Molecular Weight312.33 g/mol
Exact Mass312.13
IUPAC Nameethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H19F3O2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)13-9-14(18)17(20)15(19)10-13/h5,8-12H,2-4,6-7H2,1H3/b8-5+
InChIKeyBBYCMOWTHPWXKI-VMPITWQZSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyclobutylprop-2-enoate
CID 54090850
1,2,3-trifluoro-5-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 19967704
2-(3-ethoxy-3-oxoprop-1-enyl)-6-(3,4,5-trifluorophenyl)piperazine-1,4-dicarboxylic acid
CID 91213985
[4-(3,4,5-trifluorophenyl)cyclohexyl]oxymethyl prop-2-enoate
CID 58309152
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
ethyl (E)-3-[(3R,4S)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916277
5-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 18657424
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514
ethyl 3-(5-cyclopropylpyrimidin-2-yl)prop-2-enoate
CID 150482819
4-(3-ethoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 70246318
4-but-3-enoyl-3-(3-ethoxy-3-oxoprop-1-enyl)-5-(3,4,5-trifluorophenyl)piperazine-1-carboxylic acid
CID 141172728
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate (CID 86708829) is ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate is CCOC(=O)/C=C/C1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate?
The InChIKey is BBYCMOWTHPWXKI-VMPITWQZSA-N. The full InChI is InChI=1S/C17H19F3O2/c1-2-22-16(21)8-5-11-3-6-12(7-4-11)13-9-14(18)17(20)15(19)10-13/h5,8-12H,2-4,6-7H2,1H3/b8-5+.
What are the key properties of ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate?
ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate has a molecular weight of 312.33 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(3,4,5-trifluorophenyl)cyclohexyl]prop-2-enoate is sourced from PubChem (CID 86708829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).