ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate

C15H16ClFO2 — CID 67434422

IUPACethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cccc(F)c2Cl)CC1
InChIInChI=1S/C15H16ClFO2/c1-2-19-15(18)11-8-6-10(7-9-11)12-4-3-5-13(17)14(12)16/h3-6,11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyCCHTZOAZLFPHPI-LLVKDONJSA-N
MW282.74 g/mol
LogP4.23
Rot. Bonds3

About ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate

ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate (PubChem CID 67434422) has the molecular formula C15H16ClFO2 and a molecular weight of 282.74 g/mol. Its IUPAC name is ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate
PubChem CID67434422
Molecular FormulaC15H16ClFO2
Molecular Weight282.74 g/mol
Exact Mass282.08
IUPAC Nameethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@H]1CC=C(c2cccc(F)c2Cl)CC1
InChIInChI=1S/C15H16ClFO2/c1-2-19-15(18)11-8-6-10(7-9-11)12-4-3-5-13(17)14(12)16/h3-6,11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyCCHTZOAZLFPHPI-LLVKDONJSA-N
XLogP4.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate (CID 67434422) is ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@H]1CC=C(c2cccc(F)c2Cl)CC1.
What is the InChIKey of ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is CCHTZOAZLFPHPI-LLVKDONJSA-N. The full InChI is InChI=1S/C15H16ClFO2/c1-2-19-15(18)11-8-6-10(7-9-11)12-4-3-5-13(17)14(12)16/h3-6,11H,2,7-9H2,1H3/t11-/m1/s1.
What are the key properties of ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 282.74 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-4-(2-chloro-3-fluorophenyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 67434422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).