[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate

C16H19F2NO4 — CID 66926922

IUPAC[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate
SMILESCC(=O)OC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO4/c1-12(20)23-16(9-7-15(17,18)8-10-16)19-14(21)22-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,21)
InChIKeyXJINCEYFIVHDHW-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.38
Rot. Bonds4

About [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate

[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate (PubChem CID 66926922) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate.

Molecular Properties

Compound Name[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate
PubChem CID66926922
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate
SMILESCC(=O)OC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO4/c1-12(20)23-16(9-7-15(17,18)8-10-16)19-14(21)22-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,21)
InChIKeyXJINCEYFIVHDHW-UHFFFAOYSA-N
XLogP3.38
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The IUPAC name of [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate (CID 66926922) is [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate.
What is the SMILES notation for [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The canonical SMILES for [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate is CC(=O)OC1(NC(=O)OCc2ccccc2)CCC(F)(F)CC1.
What is the InChIKey of [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
The InChIKey is XJINCEYFIVHDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-12(20)23-16(9-7-15(17,18)8-10-16)19-14(21)22-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,19,21).
What are the key properties of [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate?
[4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate has a molecular weight of 327.33 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-1-(phenylmethoxycarbonylamino)cyclohexyl] acetate is sourced from PubChem (CID 66926922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).