cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate

C16H16F6O2 — CID 91700823

IUPACcyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H16F6O2/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(23)24-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyXMTSLUJPILXFKS-UHFFFAOYSA-N
MW354.29 g/mol
LogP5.46
Rot. Bonds3

About cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate

cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate (PubChem CID 91700823) has the molecular formula C16H16F6O2 and a molecular weight of 354.29 g/mol. Its IUPAC name is cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namecyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate
PubChem CID91700823
Molecular FormulaC16H16F6O2
Molecular Weight354.29 g/mol
Exact Mass354.11
IUPAC Namecyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C16H16F6O2/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(23)24-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
InChIKeyXMTSLUJPILXFKS-UHFFFAOYSA-N
XLogP5.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate?
The IUPAC name of cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate (CID 91700823) is cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate is O=C(OCC1CCCCC1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate?
The InChIKey is XMTSLUJPILXFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6O2/c17-15(18,19)11-6-7-13(16(20,21)22)12(8-11)14(23)24-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2.
What are the key properties of cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate?
cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate has a molecular weight of 354.29 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 2,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 91700823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).