1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine

C17H24FN3O2 — CID 171278193

IUPAC1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24FN3O2/c18-14-6-7-15(16(12-14)21(22)23)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m0/s1
InChIKeyQFQGUYYBWPZKNH-KRWDZBQOSA-N
MW321.40 g/mol
LogP3.26
Rot. Bonds4

About 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine

1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine (PubChem CID 171278193) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
PubChem CID171278193
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cc(F)ccc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24FN3O2/c18-14-6-7-15(16(12-14)21(22)23)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m0/s1
InChIKeyQFQGUYYBWPZKNH-KRWDZBQOSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(S)-cyclopentyl-(2-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171272631
2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-4-fluoro-6-nitrophenol
CID 171299290
1-[(S)-(2-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164424
1-[(S)-cyclobutyl-(2-nitrophenyl)methyl]piperazine
CID 171272628
1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291436
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
1-[(1S)-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine
CID 171278173
1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
1-[(S)-(2-chloro-5-fluorophenyl)-cyclohexylmethyl]piperazine
CID 171164473
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
1-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine (CID 171278193) is 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cc(F)ccc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine?
The InChIKey is QFQGUYYBWPZKNH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-14-6-7-15(16(12-14)21(22)23)17(13-4-2-1-3-5-13)20-10-8-19-9-11-20/h6-7,12-13,17,19H,1-5,8-11H2/t17-/m0/s1.
What are the key properties of 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine?
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine has a molecular weight of 321.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 171278193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).