potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide

C20H20BrF2KN2O2 — CID 159571431

IUPACpotassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide
SMILESC[C@H](CBr)Oc1ccc(F)cc1.C[C@H](CC#N)Oc1ccc(F)cc1.[C-]#N.[K+]
InChIInChI=1S/C10H10FNO.C9H10BrFO.CN.K/c1-8(6-7-12)13-10-4-2-9(11)3-5-10;1-7(6-10)12-9-4-2-8(11)3-5-9;1-2;/h2-5,8H,6H2,1H3;2-5,7H,6H2,1H3;;/q;;-1;+1/t8-;7-;;/m11../s1
InChIKeyVQOJZWTUTCYPHF-RVWJFJODSA-N
MW477.39 g/mol
LogP2.59
Rot. Bonds6

About potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide

potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide (PubChem CID 159571431) has the molecular formula C20H20BrF2KN2O2 and a molecular weight of 477.39 g/mol. Its IUPAC name is potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide.

Molecular Properties

Compound Namepotassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide
PubChem CID159571431
Molecular FormulaC20H20BrF2KN2O2
Molecular Weight477.39 g/mol
Exact Mass476.03
IUPAC Namepotassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide
SMILESC[C@H](CBr)Oc1ccc(F)cc1.C[C@H](CC#N)Oc1ccc(F)cc1.[C-]#N.[K+]
InChIInChI=1S/C10H10FNO.C9H10BrFO.CN.K/c1-8(6-7-12)13-10-4-2-9(11)3-5-10;1-7(6-10)12-9-4-2-8(11)3-5-9;1-2;/h2-5,8H,6H2,1H3;2-5,7H,6H2,1H3;;/q;;-1;+1/t8-;7-;;/m11../s1
InChIKeyVQOJZWTUTCYPHF-RVWJFJODSA-N
XLogP2.59
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide with MolForge

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Related Compounds

3-[4-(3,5-Difluorophenoxy)phenoxy]propyl bromide
CID 13455924
2-[4-(4-Bromo-2-fluorophenoxy)phenoxy]propanenitrile
CID 13880903
2-(4-Fluorophenoxy)propanenitrile
CID 20037157
(R)-3-(4-fluorophenoxy)butanenitrile
CID 57626401
2-(2-Fluorophenoxy)propanenitrile
CID 60643932
2-(3-Fluorophenoxy)propanenitrile
CID 60644302
3-(4-Fluorophenoxy)butanenitrile
CID 67279029
1-[4-(4-Bromobutan-2-yloxy)phenoxy]-3,5-difluorobenzene
CID 139615692
1-[4-(3-Bromo-2-methylpropoxy)phenoxy]-3,5-difluorobenzene
CID 139615694
1-[4-(3-Bromopropoxy)phenoxy]-2,4-difluorobenzene
CID 139615695
1-[4-(4-Bromobutoxy)phenoxy]-3,5-difluorobenzene
CID 139615698
3-(2,6-Difluorophenoxy)butanenitrile
CID 170365929

Frequently Asked Questions

What is the IUPAC name of potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide?
The IUPAC name of potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide (CID 159571431) is potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide.
What is the SMILES notation for potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide?
The canonical SMILES for potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide is C[C@H](CBr)Oc1ccc(F)cc1.C[C@H](CC#N)Oc1ccc(F)cc1.[C-]#N.[K+].
What is the InChIKey of potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide?
The InChIKey is VQOJZWTUTCYPHF-RVWJFJODSA-N. The full InChI is InChI=1S/C10H10FNO.C9H10BrFO.CN.K/c1-8(6-7-12)13-10-4-2-9(11)3-5-10;1-7(6-10)12-9-4-2-8(11)3-5-9;1-2;/h2-5,8H,6H2,1H3;2-5,7H,6H2,1H3;;/q;;-1;+1/t8-;7-;;/m11../s1.
What are the key properties of potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide?
potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide has a molecular weight of 477.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;1-[(2R)-1-bromopropan-2-yl]oxy-4-fluorobenzene;(3R)-3-(4-fluorophenoxy)butanenitrile;cyanide is sourced from PubChem (CID 159571431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).