benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate

C17H19F5O2 — CID 86672783

IUPACbenzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H19F5O2/c18-16(19,17(20,21)22)10-12-6-8-14(9-7-12)15(23)24-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyMXSVJJQPROMSFC-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.12
Rot. Bonds5

About benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate

benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate (PubChem CID 86672783) has the molecular formula C17H19F5O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
PubChem CID86672783
Molecular FormulaC17H19F5O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Namebenzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate
SMILESO=C(OCc1ccccc1)C1CCC(CC(F)(F)C(F)(F)F)CC1
InChIInChI=1S/C17H19F5O2/c18-16(19,17(20,21)22)10-12-6-8-14(9-7-12)15(23)24-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2
InChIKeyMXSVJJQPROMSFC-UHFFFAOYSA-N
XLogP5.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate (CID 86672783) is benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate is O=C(OCc1ccccc1)C1CCC(CC(F)(F)C(F)(F)F)CC1.
What is the InChIKey of benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
The InChIKey is MXSVJJQPROMSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5O2/c18-16(19,17(20,21)22)10-12-6-8-14(9-7-12)15(23)24-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2.
What are the key properties of benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate?
benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2,2,3,3,3-pentafluoropropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 86672783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).