1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol

C13H17ClFN3O3 — CID 146458065

IUPAC1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
SMILESO=NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C13H17ClFN3O3/c14-12-2-1-11(7-13(12)15)21-9-10(19)8-17-3-5-18(16-20)6-4-17/h1-2,7,10,19H,3-6,8-9H2
InChIKeyJRQZQZVPRQZXJZ-UHFFFAOYSA-N
MW317.75 g/mol
LogP1.52
Rot. Bonds6

About 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol

1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol (PubChem CID 146458065) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
PubChem CID146458065
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol
SMILESO=NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C13H17ClFN3O3/c14-12-2-1-11(7-13(12)15)21-9-10(19)8-17-3-5-18(16-20)6-4-17/h1-2,7,10,19H,3-6,8-9H2
InChIKeyJRQZQZVPRQZXJZ-UHFFFAOYSA-N
XLogP1.52
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[4-[(2R)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]acetamide
CID 146457928
5-chloro-N-[4-[(2S)-3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-1-benzofuran-2-carboxamide;sulfane
CID 163457714
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
1-[(2S)-3-(3,4-difluorophenoxy)-2-hydroxypropyl]piperidin-4-one
CID 71605093
(2R)-1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
1-(5-chloro-1-benzofuran-2-yl)-3-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]piperidin-4-yl]propan-1-one
CID 159854450
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
tert-butyl N-[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]carbamate
CID 155076375
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol?
The IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol (CID 146458065) is 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol is O=NN1CCN(CC(O)COc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol?
The InChIKey is JRQZQZVPRQZXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c14-12-2-1-11(7-13(12)15)21-9-10(19)8-17-3-5-18(16-20)6-4-17/h1-2,7,10,19H,3-6,8-9H2.
What are the key properties of 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol?
1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol has a molecular weight of 317.75 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenoxy)-3-(4-nitrosopiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 146458065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).