2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol

C12H15FN2O3 — CID 117388704

IUPAC2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
SMILESO=[N+]([O-])c1cc(F)c(O)c(CC2CCCNC2)c1
InChIInChI=1S/C12H15FN2O3/c13-11-6-10(15(17)18)5-9(12(11)16)4-8-2-1-3-14-7-8/h5-6,8,14,16H,1-4,7H2
InChIKeyKTUFWWPVJMBLEC-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.98
Rot. Bonds3

About 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol

2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol (PubChem CID 117388704) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol.

Molecular Properties

Compound Name2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
PubChem CID117388704
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol
SMILESO=[N+]([O-])c1cc(F)c(O)c(CC2CCCNC2)c1
InChIInChI=1S/C12H15FN2O3/c13-11-6-10(15(17)18)5-9(12(11)16)4-8-2-1-3-14-7-8/h5-6,8,14,16H,1-4,7H2
InChIKeyKTUFWWPVJMBLEC-UHFFFAOYSA-N
XLogP1.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.98
H-Bond Donors ≤ 52
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

2,4-difluoro-6-(piperidin-3-ylmethyl)phenol
CID 84791352
5-bromo-3-(piperidin-3-ylmethyl)benzene-1,2-diol
CID 84813511
4-chloro-2-fluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84793216
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
3-[(4-nitrophenyl)methyl]-azacyclotridecane
CID 57083773
2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119463599
2-fluoro-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554125
5-chloro-7-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117456203
2,3,4-trifluoro-6-(pyrrolidin-3-ylmethyl)phenol
CID 84794176
6-(piperidin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376569
2,3,6-trifluoro-4-(piperidin-3-ylmethyl)benzoic acid
CID 117435356

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol?
The IUPAC name of 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol (CID 117388704) is 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol.
What is the SMILES notation for 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol?
The canonical SMILES for 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol is O=[N+]([O-])c1cc(F)c(O)c(CC2CCCNC2)c1.
What is the InChIKey of 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol?
The InChIKey is KTUFWWPVJMBLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-11-6-10(15(17)18)5-9(12(11)16)4-8-2-1-3-14-7-8/h5-6,8,14,16H,1-4,7H2.
What are the key properties of 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol?
2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol has a molecular weight of 254.26 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-nitro-6-(piperidin-3-ylmethyl)phenol is sourced from PubChem (CID 117388704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).