[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate

C14H18F2N2O3 — CID 171282782

IUPAC[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O
InChIInChI=1S/C14H18F2N2O3/c1-9(19)21-12-3-2-10(8-11(12)20)13(14(15)16)18-6-4-17-5-7-18/h2-3,8,13-14,17,20H,4-7H2,1H3/t13-/m1/s1
InChIKeyMGRWNYMCDHAGFY-CYBMUJFWSA-N
MW300.31 g/mol
LogP1.53
Rot. Bonds4

About [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate

[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate (PubChem CID 171282782) has the molecular formula C14H18F2N2O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
PubChem CID171282782
Molecular FormulaC14H18F2N2O3
Molecular Weight300.31 g/mol
Exact Mass300.13
IUPAC Name[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O
InChIInChI=1S/C14H18F2N2O3/c1-9(19)21-12-3-2-10(8-11(12)20)13(14(15)16)18-6-4-17-5-7-18/h2-3,8,13-14,17,20H,4-7H2,1H3/t13-/m1/s1
InChIKeyMGRWNYMCDHAGFY-CYBMUJFWSA-N
XLogP1.53
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171295426
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2-ethoxyphenol
CID 171287183
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171290688
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-methoxyphenyl)ethyl]piperazine
CID 171290660
4-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171286398
[4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenyl] acetate
CID 171280937

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate (CID 171282782) is [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@H](C(F)F)N2CCNCC2)cc1O.
What is the InChIKey of [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate?
The InChIKey is MGRWNYMCDHAGFY-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18F2N2O3/c1-9(19)21-12-3-2-10(8-11(12)20)13(14(15)16)18-6-4-17-5-7-18/h2-3,8,13-14,17,20H,4-7H2,1H3/t13-/m1/s1.
What are the key properties of [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate?
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate has a molecular weight of 300.31 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171282782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).