1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone

C19H18ClF2N3O4 — CID 55733558

IUPAC1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1F)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H18ClF2N3O4/c20-15-2-1-3-16(21)14(15)11-23-6-8-24(9-7-23)19(26)12-29-18-5-4-13(25(27)28)10-17(18)22/h1-5,10H,6-9,11-12H2
InChIKeyDZIXCHWKAIXAKB-UHFFFAOYSA-N
MW425.82 g/mol
LogP3.25
Rot. Bonds6

About 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone

1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone (PubChem CID 55733558) has the molecular formula C19H18ClF2N3O4 and a molecular weight of 425.82 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
PubChem CID55733558
Molecular FormulaC19H18ClF2N3O4
Molecular Weight425.82 g/mol
Exact Mass425.10
IUPAC Name1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone
SMILESO=C(COc1ccc([N+](=O)[O-])cc1F)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C19H18ClF2N3O4/c20-15-2-1-3-16(21)14(15)11-23-6-8-24(9-7-23)19(26)12-29-18-5-4-13(25(27)28)10-17(18)22/h1-5,10H,6-9,11-12H2
InChIKeyDZIXCHWKAIXAKB-UHFFFAOYSA-N
XLogP3.25
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chloro-4-nitrophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263902
ethyl 4-[2-(2-fluoro-4-nitrophenoxy)acetyl]piperazine-1-carboxylate
CID 46484700
2-(2-chloro-4-nitrophenoxy)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 55849111
2-[4-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 48672601
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 19329449
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1,3-dimethyl-4-nitropyrazol-5-yl)methanone
CID 19479032
(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 69111066
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
2-(2-methoxy-5-nitrophenoxy)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]ethanone
CID 38897906
2-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 2810274
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
1-cyclopropyl-2-(2-fluoro-4-nitrophenoxy)ethanone
CID 63903842

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone?
The IUPAC name of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone (CID 55733558) is 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone?
The canonical SMILES for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone is O=C(COc1ccc([N+](=O)[O-])cc1F)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone?
The InChIKey is DZIXCHWKAIXAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O4/c20-15-2-1-3-16(21)14(15)11-23-6-8-24(9-7-23)19(26)12-29-18-5-4-13(25(27)28)10-17(18)22/h1-5,10H,6-9,11-12H2.
What are the key properties of 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone?
1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone has a molecular weight of 425.82 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-2-(2-fluoro-4-nitrophenoxy)ethanone is sourced from PubChem (CID 55733558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).