1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine

C17H24FN3O2 — CID 171291436

IUPAC1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cc([C@@H](C2CCCCC2)N2CCNCC2)ccc1F
InChIInChI=1S/C17H24FN3O2/c18-15-7-6-14(12-16(15)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-/m1/s1
InChIKeyWHAPSILIXNDOQT-QGZVFWFLSA-N
MW321.40 g/mol
LogP3.26
Rot. Bonds4

About 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine

1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine (PubChem CID 171291436) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
PubChem CID171291436
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
SMILESO=[N+]([O-])c1cc([C@@H](C2CCCCC2)N2CCNCC2)ccc1F
InChIInChI=1S/C17H24FN3O2/c18-15-7-6-14(12-16(15)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-/m1/s1
InChIKeyWHAPSILIXNDOQT-QGZVFWFLSA-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-[(R)-cyclopentyl-(4-fluoro-3-nitrophenyl)methyl]piperazine
CID 171291434
4-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-nitrophenol;dihydrochloride
CID 171273897
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-2-nitrophenol
CID 171286522
1-[(S)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine;dihydrochloride
CID 171278775
1-[(S)-cyclopentyl-(3,4-difluorophenyl)methyl]piperazine
CID 95483787
5-[(S)-cyclopentyl(piperazin-1-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171274218
1-[(S)-cyclohexyl-(4-fluoro-2-nitrophenyl)methyl]piperazine
CID 171278193
1-[(S)-cyclobutyl-(3,4-difluorophenyl)methyl]piperazine
CID 95471659
1-[(1S)-2,2-difluoro-1-(4-fluoro-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171291426
1-[(S)-(3-chloro-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163414
1-[(R)-(3-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168696

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine (CID 171291436) is 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine is O=[N+]([O-])c1cc([C@@H](C2CCCCC2)N2CCNCC2)ccc1F.
What is the InChIKey of 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine?
The InChIKey is WHAPSILIXNDOQT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H24FN3O2/c18-15-7-6-14(12-16(15)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-/m1/s1.
What are the key properties of 1-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine?
1-[(R)-cyclohexyl-(4-fluoro-3-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-[(R)-cyclohexyl-(4-fluoro-3-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 171291436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).