(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate

C16H17F3O4 — CID 58289310

IUPAC(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
SMILESCC(=O)OC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3O4/c1-10(20)22-13-6-8-14(9-7-13)23-15(21)11-2-4-12(5-3-11)16(17,18)19/h2-5,13-14H,6-9H2,1H3
InChIKeyJDAUTQYVAUEDRV-UHFFFAOYSA-N
MW330.30 g/mol
LogP3.74
Rot. Bonds3

About (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate

(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate (PubChem CID 58289310) has the molecular formula C16H17F3O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
PubChem CID58289310
Molecular FormulaC16H17F3O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Name(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
SMILESCC(=O)OC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C16H17F3O4/c1-10(20)22-13-6-8-14(9-7-13)23-15(21)11-2-4-12(5-3-11)16(17,18)19/h2-5,13-14H,6-9H2,1H3
InChIKeyJDAUTQYVAUEDRV-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
CID 89161297
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 19613099
2-(4-cyclopropyloxycarbonylphenyl)-2-methylpropanoic acid
CID 141209185
cyclopropyl 4-fluorobenzoate
CID 126986458
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
[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
amino 4-(trifluoromethyl)benzoate
CID 23201930
cyclopropyl 4-hydroxybenzoate
CID 175929910

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate (CID 58289310) is (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate is CC(=O)OC1CCC(OC(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate?
The InChIKey is JDAUTQYVAUEDRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O4/c1-10(20)22-13-6-8-14(9-7-13)23-15(21)11-2-4-12(5-3-11)16(17,18)19/h2-5,13-14H,6-9H2,1H3.
What are the key properties of (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate?
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate has a molecular weight of 330.30 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 58289310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).