cyclohexyl 3-chloro-2-fluorobenzoate

C13H14ClFO2 — CID 91722751

IUPACcyclohexyl 3-chloro-2-fluorobenzoate
SMILESO=C(OC1CCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO2/c14-11-8-4-7-10(12(11)15)13(16)17-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2
InChIKeyMDUVYNSQHOLDDV-UHFFFAOYSA-N
MW256.70 g/mol
LogP3.97
Rot. Bonds2

About cyclohexyl 3-chloro-2-fluorobenzoate

cyclohexyl 3-chloro-2-fluorobenzoate (PubChem CID 91722751) has the molecular formula C13H14ClFO2 and a molecular weight of 256.70 g/mol. Its IUPAC name is cyclohexyl 3-chloro-2-fluorobenzoate.

Molecular Properties

Compound Namecyclohexyl 3-chloro-2-fluorobenzoate
PubChem CID91722751
Molecular FormulaC13H14ClFO2
Molecular Weight256.70 g/mol
Exact Mass256.07
IUPAC Namecyclohexyl 3-chloro-2-fluorobenzoate
SMILESO=C(OC1CCCCC1)c1cccc(Cl)c1F
InChIInChI=1S/C13H14ClFO2/c14-11-8-4-7-10(12(11)15)13(16)17-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2
InChIKeyMDUVYNSQHOLDDV-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.70
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 3-chloro-2-fluorobenzoate?
The IUPAC name of cyclohexyl 3-chloro-2-fluorobenzoate (CID 91722751) is cyclohexyl 3-chloro-2-fluorobenzoate.
What is the SMILES notation for cyclohexyl 3-chloro-2-fluorobenzoate?
The canonical SMILES for cyclohexyl 3-chloro-2-fluorobenzoate is O=C(OC1CCCCC1)c1cccc(Cl)c1F.
What is the InChIKey of cyclohexyl 3-chloro-2-fluorobenzoate?
The InChIKey is MDUVYNSQHOLDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFO2/c14-11-8-4-7-10(12(11)15)13(16)17-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2.
What are the key properties of cyclohexyl 3-chloro-2-fluorobenzoate?
cyclohexyl 3-chloro-2-fluorobenzoate has a molecular weight of 256.70 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 3-chloro-2-fluorobenzoate is sourced from PubChem (CID 91722751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).