ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate

C17H21F2NO2 — CID 86708991

IUPACethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(N[C@@H](C)c2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C17H21F2NO2/c1-3-22-16(21)14-11-17(18,19)10-9-15(14)20-12(2)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3/t12-/m0/s1
InChIKeyCWCGSKUKQVXAPG-LBPRGKRZSA-N
MW309.36 g/mol
LogP3.97
Rot. Bonds5

About ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate

ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate (PubChem CID 86708991) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate
PubChem CID86708991
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nameethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(N[C@@H](C)c2ccccc2)CCC(F)(F)C1
InChIInChI=1S/C17H21F2NO2/c1-3-22-16(21)14-11-17(18,19)10-9-15(14)20-12(2)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3/t12-/m0/s1
InChIKeyCWCGSKUKQVXAPG-LBPRGKRZSA-N
XLogP3.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate (CID 86708991) is ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate is CCOC(=O)C1=C(N[C@@H](C)c2ccccc2)CCC(F)(F)C1.
What is the InChIKey of ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate?
The InChIKey is CWCGSKUKQVXAPG-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-3-22-16(21)14-11-17(18,19)10-9-15(14)20-12(2)13-7-5-4-6-8-13/h4-8,12,20H,3,9-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate?
ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate has a molecular weight of 309.36 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-difluoro-2-[[(1S)-1-phenylethyl]amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 86708991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).