2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride

C15H22Cl2FN3O3 — CID 171299305

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)cc([C@H](CC2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H20FN3O3.2ClH/c16-11-8-12(15(20)14(9-11)19(21)22)13(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,13,17,20H,1-7H2;2*1H/t13-;;/m0../s1
InChIKeyFUOACODRTPAGOL-GXKRWWSZSA-N
MW382.26 g/mol
LogP3.03
Rot. Bonds5

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride (PubChem CID 171299305) has the molecular formula C15H22Cl2FN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
PubChem CID171299305
Molecular FormulaC15H22Cl2FN3O3
Molecular Weight382.26 g/mol
Exact Mass381.10
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc(F)cc([C@H](CC2CC2)N2CCNCC2)c1O
InChIInChI=1S/C15H20FN3O3.2ClH/c16-11-8-12(15(20)14(9-11)19(21)22)13(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,13,17,20H,1-7H2;2*1H/t13-;;/m0../s1
InChIKeyFUOACODRTPAGOL-GXKRWWSZSA-N
XLogP3.03
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301784
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol;dihydrochloride
CID 171299307
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-6-nitrophenol
CID 171301786
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]-6-nitrophenol
CID 171301792
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171294957
2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol
CID 171301762
1-[(1S)-2-cyclopropyl-1-(2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171272643
6-chloro-2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3-nitrophenol;dihydrochloride
CID 171299265
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride (CID 171299305) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc(F)cc([C@H](CC2CC2)N2CCNCC2)c1O.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride?
The InChIKey is FUOACODRTPAGOL-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H20FN3O3.2ClH/c16-11-8-12(15(20)14(9-11)19(21)22)13(7-10-1-2-10)18-5-3-17-4-6-18;;/h8-10,13,17,20H,1-7H2;2*1H/t13-;;/m0../s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride has a molecular weight of 382.26 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-fluoro-6-nitrophenol;dihydrochloride is sourced from PubChem (CID 171299305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).