(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol

C13H18FN3O3 — CID 66712296

IUPAC(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H18FN3O3/c1-10(18)9-15-4-6-16(7-5-15)13-3-2-11(17(19)20)8-12(13)14/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyAMXALAXYAKVBRA-JTQLQIEISA-N
MW283.30 g/mol
LogP1.24
Rot. Bonds4

About (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol

(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 66712296) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
PubChem CID66712296
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol
SMILESC[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C13H18FN3O3/c1-10(18)9-15-4-6-16(7-5-15)13-3-2-11(17(19)20)8-12(13)14/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m0/s1
InChIKeyAMXALAXYAKVBRA-JTQLQIEISA-N
XLogP1.24
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
(2S)-1-[4-(4-nitrophenyl)piperazin-1-yl]propan-2-ol
CID 66710890
1-but-3-ynyl-4-(2-fluoro-4-nitrophenyl)piperazine
CID 47464030
2-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]butanenitrile
CID 63344065
1-(2-fluoro-4-nitrophenyl)-4-[(2R)-1-methoxypropan-2-yl]piperazine
CID 95152202
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-3-(4-nitrophenoxy)propan-2-ol
CID 3865477
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 93355134
methyl 2-[4-(2-methylpropyl)piperazin-1-yl]-5-nitrobenzoate
CID 174846296
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
1-(2-fluoro-4-nitrophenyl)-2,5-dihydropyrrole
CID 57310080
ethane;1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 170749636

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol (CID 66712296) is (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol is C[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is AMXALAXYAKVBRA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-10(18)9-15-4-6-16(7-5-15)13-3-2-11(17(19)20)8-12(13)14/h2-3,8,10,18H,4-7,9H2,1H3/t10-/m0/s1.
What are the key properties of (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 283.30 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 66712296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).