1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol

C13H17FN2O3 — CID 107348421

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H17FN2O3/c1-13(17)6-3-7-15(9-13)8-10-4-2-5-11(12(10)14)16(18)19/h2,4-5,17H,3,6-9H2,1H3
InChIKeyCTKVWNOFJVUOMD-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.08
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol

1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol (PubChem CID 107348421) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
PubChem CID107348421
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
SMILESCC1(O)CCCN(Cc2cccc([N+](=O)[O-])c2F)C1
InChIInChI=1S/C13H17FN2O3/c1-13(17)6-3-7-15(9-13)8-10-4-2-5-11(12(10)14)16(18)19/h2,4-5,17H,3,6-9H2,1H3
InChIKeyCTKVWNOFJVUOMD-UHFFFAOYSA-N
XLogP2.08
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.08
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-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215
1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 107350130
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
4-methyl-1-[(2-nitrophenyl)methyl]piperidin-4-ol
CID 80702501
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115873581
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-ol
CID 115883312
1-[(2-fluoro-3-nitrophenyl)methyl]-N,N-dimethylpiperidin-3-amine
CID 107348352
1-[(2-fluoro-3-nitrophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 107348349
1-[(2-fluoro-3-nitrophenyl)methyl]piperidine-4-carboxamide
CID 107348066
[2-[(3-methoxy-3-methylpiperidin-1-yl)methyl]-6-nitrophenyl]hydrazine
CID 107395035

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol (CID 107348421) is 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol is CC1(O)CCCN(Cc2cccc([N+](=O)[O-])c2F)C1.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
The InChIKey is CTKVWNOFJVUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(17)6-3-7-15(9-13)8-10-4-2-5-11(12(10)14)16(18)19/h2,4-5,17H,3,6-9H2,1H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol?
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol has a molecular weight of 268.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 107348421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).