[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate

C19H23F3O2 — CID 54325712

IUPAC[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3O2/c1-2-3-18(23)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(20,21)22/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3
InChIKeySUTNQPCBBLOFGJ-UHFFFAOYSA-N
MW340.38 g/mol
LogP5.32
Rot. Bonds5

About [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate

[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate (PubChem CID 54325712) has the molecular formula C19H23F3O2 and a molecular weight of 340.38 g/mol. Its IUPAC name is [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate
PubChem CID54325712
Molecular FormulaC19H23F3O2
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Name[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate
SMILESCC=CC(=O)OC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H23F3O2/c1-2-3-18(23)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(20,21)22/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3
InChIKeySUTNQPCBBLOFGJ-UHFFFAOYSA-N
XLogP5.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.38
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(trifluoromethyl)phenyl] 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
CID 18658334
1-(2-cyclopropylethyl)-4-(trifluoromethyl)benzene
CID 160836362
1-[2-(4-methylcyclohexyl)ethyl]-4-[4-(trifluoromethyl)phenyl]benzene
CID 22886828
3-[4-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]propanal
CID 21459472
(E)-1-[4-(trifluoromethyl)phenyl]pent-3-en-2-one
CID 103453232
cyclohexyl 2-[4-(trifluoromethyl)phenyl]acetate
CID 52537150
1-[3-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidin-1-yl]prop-2-en-1-one
CID 167535153
[4-[2-[4-[4-[(2S)-2-fluoropentanoyl]oxycyclohexyl]phenyl]ethyl]cyclohexyl] (2S)-2-fluoropentanoate
CID 56622443
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
trans-ethyl (1S,2S)-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]cyclopropane-1-carboxylate
CID 10663053
[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate?
The IUPAC name of [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate (CID 54325712) is [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate.
What is the SMILES notation for [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate?
The canonical SMILES for [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate is CC=CC(=O)OC1CCC(CCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate?
The InChIKey is SUTNQPCBBLOFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O2/c1-2-3-18(23)24-17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(20,21)22/h2-3,6-7,10-11,15,17H,4-5,8-9,12-13H2,1H3.
What are the key properties of [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate?
[4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate has a molecular weight of 340.38 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(trifluoromethyl)phenyl]ethyl]cyclohexyl] but-2-enoate is sourced from PubChem (CID 54325712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).