ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate

C16H17F3O2 — CID 102350539

IUPACethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3,7-10,13H,2,4-6H2,1H3
InChIKeyLIXXTNMMGGPKBO-UHFFFAOYSA-N
MW298.30 g/mol
LogP4.45
Rot. Bonds3

About ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 102350539) has the molecular formula C16H17F3O2 and a molecular weight of 298.30 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
PubChem CID102350539
Molecular FormulaC16H17F3O2
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Nameethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3,7-10,13H,2,4-6H2,1H3
InChIKeyLIXXTNMMGGPKBO-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 7643
3-Phenylpropyl isobutyrate
CID 7662
Ethyl 3-phenylpropionate
CID 16237
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Ethyl 4-phenylbutanoate
CID 61452
3-Phenylpropyl isovalerate
CID 62578

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate (CID 102350539) is ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LIXXTNMMGGPKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O2/c1-2-21-15(20)13-5-3-11(4-6-13)12-7-9-14(10-8-12)16(17,18)19/h3,7-10,13H,2,4-6H2,1H3.
What are the key properties of ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102350539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).