2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride

C12H19Cl2FN2O — CID 164576780

IUPAC2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC2CCCNC2)cc1F
InChIInChI=1S/C12H17FN2O.2ClH/c13-11-6-10(3-4-12(11)14)16-8-9-2-1-5-15-7-9;;/h3-4,6,9,15H,1-2,5,7-8,14H2;2*1H
InChIKeyUTSJTNZQDQQYCC-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.63
Rot. Bonds3

About 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride

2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride (PubChem CID 164576780) has the molecular formula C12H19Cl2FN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride
PubChem CID164576780
Molecular FormulaC12H19Cl2FN2O
Molecular Weight297.20 g/mol
Exact Mass296.09
IUPAC Name2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride
SMILESCl.Cl.Nc1ccc(OCC2CCCNC2)cc1F
InChIInChI=1S/C12H17FN2O.2ClH/c13-11-6-10(3-4-12(11)14)16-8-9-2-1-5-15-7-9;;/h3-4,6,9,15H,1-2,5,7-8,14H2;2*1H
InChIKeyUTSJTNZQDQQYCC-UHFFFAOYSA-N
XLogP2.63
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-3-fluorophenoxy)methyl]piperidine
CID 65203857
(3S)-3-[(4-fluorophenoxy)methyl]piperidine
CID 42427122
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
(3S)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188575
(3R)-3-[(3-fluorophenoxy)methyl]piperidine
CID 26188571
(3R)-3-[(3,4-dichlorophenoxy)methyl]piperidine
CID 26190720
(3S)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190856
2-fluoro-4-piperidin-3-yloxyaniline
CID 89089134
(3R)-3-(naphthalen-2-yloxymethyl)piperidine
CID 26190858
(3S)-3-(2,3-dihydro-1H-inden-5-yloxymethyl)piperidine
CID 42427116
3-[(4-bromo-3-methylphenoxy)methyl]piperidine;hydrochloride
CID 56830761
(3S)-3-(phenoxymethyl)piperidine
CID 26190643

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride?
The IUPAC name of 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride (CID 164576780) is 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride?
The canonical SMILES for 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride is Cl.Cl.Nc1ccc(OCC2CCCNC2)cc1F.
What is the InChIKey of 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride?
The InChIKey is UTSJTNZQDQQYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O.2ClH/c13-11-6-10(3-4-12(11)14)16-8-9-2-1-5-15-7-9;;/h3-4,6,9,15H,1-2,5,7-8,14H2;2*1H.
What are the key properties of 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride?
2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride has a molecular weight of 297.20 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(piperidin-3-ylmethoxy)aniline;dihydrochloride is sourced from PubChem (CID 164576780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).