ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate

C16H19F2NO3 — CID 101409765

IUPACethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(Nc2ccc(OC)cc2)CC=CCC1(F)F
InChIInChI=1S/C16H19F2NO3/c1-3-22-14(20)15(10-4-5-11-16(15,17)18)19-12-6-8-13(21-2)9-7-12/h4-9,19H,3,10-11H2,1-2H3/t15-/m0/s1
InChIKeyBFXNTMSROWRGDP-HNNXBMFYSA-N
MW311.33 g/mol
LogP3.39
Rot. Bonds5

About ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate

ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate (PubChem CID 101409765) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate
PubChem CID101409765
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Nameethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(Nc2ccc(OC)cc2)CC=CCC1(F)F
InChIInChI=1S/C16H19F2NO3/c1-3-22-14(20)15(10-4-5-11-16(15,17)18)19-12-6-8-13(21-2)9-7-12/h4-9,19H,3,10-11H2,1-2H3/t15-/m0/s1
InChIKeyBFXNTMSROWRGDP-HNNXBMFYSA-N
XLogP3.39
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate (CID 101409765) is ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate is CCOC(=O)[C@@]1(Nc2ccc(OC)cc2)CC=CCC1(F)F.
What is the InChIKey of ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate?
The InChIKey is BFXNTMSROWRGDP-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-3-22-14(20)15(10-4-5-11-16(15,17)18)19-12-6-8-13(21-2)9-7-12/h4-9,19H,3,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate?
ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate has a molecular weight of 311.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-6,6-difluoro-1-(4-methoxyanilino)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101409765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).