(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine

C19H28FN3O5 — CID 167514000

IUPAC(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine
SMILESC[C@H]1CN(C)CCN1c1c(F)cc([N+](=O)[O-])cc1OCCOC1CCCCO1
InChIInChI=1S/C19H28FN3O5/c1-14-13-21(2)6-7-22(14)19-16(20)11-15(23(24)25)12-17(19)26-9-10-28-18-5-3-4-8-27-18/h11-12,14,18H,3-10,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyUNTCWTMAYLJWRE-PIVQAISJSA-N
MW397.45 g/mol
LogP2.80
Rot. Bonds7

About (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine

(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine (PubChem CID 167514000) has the molecular formula C19H28FN3O5 and a molecular weight of 397.45 g/mol. Its IUPAC name is (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine
PubChem CID167514000
Molecular FormulaC19H28FN3O5
Molecular Weight397.45 g/mol
Exact Mass397.20
IUPAC Name(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine
SMILESC[C@H]1CN(C)CCN1c1c(F)cc([N+](=O)[O-])cc1OCCOC1CCCCO1
InChIInChI=1S/C19H28FN3O5/c1-14-13-21(2)6-7-22(14)19-16(20)11-15(23(24)25)12-17(19)26-9-10-28-18-5-3-4-8-27-18/h11-12,14,18H,3-10,13H2,1-2H3/t14-,18?/m0/s1
InChIKeyUNTCWTMAYLJWRE-PIVQAISJSA-N
XLogP2.80
TPSA77.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]piperazine
CID 167514034
1-[4-nitro-2-[2-(oxan-2-yloxy)ethoxy]phenyl]-4-(oxetan-3-yl)piperazine
CID 118187920
2-methyl-6-nitro-3-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 66600765
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
ethane;3-nitro-9-[2-(oxan-2-yloxy)ethyl]carbazole
CID 145023696
5-[2-fluoro-4-nitro-5-[3-(oxan-2-yloxy)propoxy]phenyl]-2-oxa-5-azabicyclo[2.2.1]heptane
CID 170357660
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-[(2-fluoro-5-nitrophenyl)methoxy]oxane
CID 22179631
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
1-[2-(2-cyclopentylethoxy)-4-nitrophenyl]-4-methylpiperazine
CID 171547404
2-(3,5-dinitrophenoxy)oxane
CID 71368751
2-nitro-1-[2-(oxan-2-yloxy)ethyl]imidazole
CID 90063267

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine?
The IUPAC name of (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine (CID 167514000) is (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine.
What is the SMILES notation for (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine?
The canonical SMILES for (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine is C[C@H]1CN(C)CCN1c1c(F)cc([N+](=O)[O-])cc1OCCOC1CCCCO1.
What is the InChIKey of (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine?
The InChIKey is UNTCWTMAYLJWRE-PIVQAISJSA-N. The full InChI is InChI=1S/C19H28FN3O5/c1-14-13-21(2)6-7-22(14)19-16(20)11-15(23(24)25)12-17(19)26-9-10-28-18-5-3-4-8-27-18/h11-12,14,18H,3-10,13H2,1-2H3/t14-,18?/m0/s1.
What are the key properties of (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine?
(2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine has a molecular weight of 397.45 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-fluoro-4-nitro-6-[2-(oxan-2-yloxy)ethoxy]phenyl]-2,4-dimethylpiperazine is sourced from PubChem (CID 167514000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).