(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate

C16H19F3O2 — CID 163588453

IUPAC(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C16H19F3O2/c17-13-7-8-14(18)16(19)12(13)10-21-15(20)9-6-11-4-2-1-3-5-11/h7-8,11H,1-6,9-10H2
InChIKeyRIKUOUPIFUPORV-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.51
Rot. Bonds5

About (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate

(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate (PubChem CID 163588453) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate
PubChem CID163588453
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate
SMILESO=C(CCC1CCCCC1)OCc1c(F)ccc(F)c1F
InChIInChI=1S/C16H19F3O2/c17-13-7-8-14(18)16(19)12(13)10-21-15(20)9-6-11-4-2-1-3-5-11/h7-8,11H,1-6,9-10H2
InChIKeyRIKUOUPIFUPORV-UHFFFAOYSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate?
The IUPAC name of (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate (CID 163588453) is (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate.
What is the SMILES notation for (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate?
The canonical SMILES for (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate is O=C(CCC1CCCCC1)OCc1c(F)ccc(F)c1F.
What is the InChIKey of (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate?
The InChIKey is RIKUOUPIFUPORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c17-13-7-8-14(18)16(19)12(13)10-21-15(20)9-6-11-4-2-1-3-5-11/h7-8,11H,1-6,9-10H2.
What are the key properties of (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate?
(2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate has a molecular weight of 300.32 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,6-trifluorophenyl)methyl 3-cyclohexylpropanoate is sourced from PubChem (CID 163588453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).