3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol

C15H22FN3O3 — CID 133315452

IUPAC3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H22FN3O3/c1-17(7-2-10-20)12-5-8-18(9-6-12)15-4-3-13(19(21)22)11-14(15)16/h3-4,11-12,20H,2,5-10H2,1H3
InChIKeyTUFJKLZHRKQRHK-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.02
Rot. Bonds6

About 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol

3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol (PubChem CID 133315452) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
PubChem CID133315452
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Name3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
SMILESCN(CCCO)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C15H22FN3O3/c1-17(7-2-10-20)12-5-8-18(9-6-12)15-4-3-13(19(21)22)11-14(15)16/h3-4,11-12,20H,2,5-10H2,1H3
InChIKeyTUFJKLZHRKQRHK-UHFFFAOYSA-N
XLogP2.02
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.02
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

3-[[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315363
1-(2-fluoro-4-nitrophenyl)-N,N-dimethylpyrrolidin-3-amine
CID 91283730
3-[[1-(4-iodo-2-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol
CID 133315373
1-(2-fluoro-4-nitrophenyl)piperidine-4-carboxylic acid
CID 19624566
5-[[1-(4-amino-2-fluorophenyl)piperidin-4-yl]-methylamino]pentan-1-ol
CID 166999948
[3,3-difluoro-1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]methanol
CID 176705651
tert-butyl N-[(3R)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 68991336
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
tert-butyl-[3-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]propyl]carbamic acid
CID 174174377
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
ethane;1-(2-fluoro-4-nitrophenyl)-4-(3-methylazetidin-1-yl)piperidine
CID 170748946

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The IUPAC name of 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol (CID 133315452) is 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol.
What is the SMILES notation for 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The canonical SMILES for 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol is CN(CCCO)C1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
The InChIKey is TUFJKLZHRKQRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-17(7-2-10-20)12-5-8-18(9-6-12)15-4-3-13(19(21)22)11-14(15)16/h3-4,11-12,20H,2,5-10H2,1H3.
What are the key properties of 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol?
3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol has a molecular weight of 311.36 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-methylamino]propan-1-ol is sourced from PubChem (CID 133315452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).