[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate

C15H17F3O4 — CID 91574201

IUPAC[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate
SMILESO=C(CC1(O)CCCCC1)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c16-15(17,18)22-12-6-4-11(5-7-12)21-13(19)10-14(20)8-2-1-3-9-14/h4-7,20H,1-3,8-10H2
InChIKeyXVGDSSJLNDVQPW-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.58
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate

[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate (PubChem CID 91574201) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate
PubChem CID91574201
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate
SMILESO=C(CC1(O)CCCCC1)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H17F3O4/c16-15(17,18)22-12-6-4-11(5-7-12)21-13(19)10-14(20)8-2-1-3-9-14/h4-7,20H,1-3,8-10H2
InChIKeyXVGDSSJLNDVQPW-UHFFFAOYSA-N
XLogP3.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(1-hydroxycyclohexyl)acetate
CID 57448980
N-[(1-hydroxycyclopentyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 111331191
1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 62740964
2-(1-hydroxycyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 68852749
1-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119276278
[1-(aminomethyl)cyclohexyl]-[4-(trifluoromethoxy)phenyl]methanol
CID 79124132
1-[4-(trifluoromethoxy)phenyl]cyclopropan-1-ol
CID 130058643
[4-(trifluoromethoxy)phenyl] N-aminocarbamate
CID 143175748
1-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79136457
3-amino-1-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-ol
CID 80561273
naphthalen-1-yl 2-(1-hydroxycyclopentyl)acetate
CID 91093262
[4-[4-(trifluoromethoxy)phenyl]phenyl] pyrrolidine-1-carboxylate
CID 141055177

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate (CID 91574201) is [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate is O=C(CC1(O)CCCCC1)Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate?
The InChIKey is XVGDSSJLNDVQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O4/c16-15(17,18)22-12-6-4-11(5-7-12)21-13(19)10-14(20)8-2-1-3-9-14/h4-7,20H,1-3,8-10H2.
What are the key properties of [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate?
[4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate has a molecular weight of 318.29 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 2-(1-hydroxycyclohexyl)acetate is sourced from PubChem (CID 91574201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).