3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine

C13H19F2N3 — CID 113325246

IUPAC3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
SMILESCN1CCCC(CNc2cc(F)cc(F)c2N)C1
InChIInChI=1S/C13H19F2N3/c1-18-4-2-3-9(8-18)7-17-12-6-10(14)5-11(15)13(12)16/h5-6,9,17H,2-4,7-8,16H2,1H3
InChIKeyKNPWFMPVYYWCAN-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.30
Rot. Bonds3

About 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine

3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine (PubChem CID 113325246) has the molecular formula C13H19F2N3 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
PubChem CID113325246
Molecular FormulaC13H19F2N3
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
SMILESCN1CCCC(CNc2cc(F)cc(F)c2N)C1
InChIInChI=1S/C13H19F2N3/c1-18-4-2-3-9(8-18)7-17-12-6-10(14)5-11(15)13(12)16/h5-6,9,17H,2-4,7-8,16H2,1H3
InChIKeyKNPWFMPVYYWCAN-UHFFFAOYSA-N
XLogP2.30
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.30
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

1-N-[(1-ethylpiperidin-4-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 115506828
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107609339
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
2-[(2-amino-3,5-difluoroanilino)methyl]cyclopentan-1-ol
CID 115507102
1-N-(3-cyclopentylpropyl)-3,5-difluorobenzene-1,2-diamine
CID 114136547
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 107163064
4-amino-3-[(1-methylpiperidin-3-yl)methylamino]benzenesulfonamide
CID 82907550
4-fluoro-1-N-[2-(1-methylpiperidin-3-yl)ethyl]benzene-1,2-diamine
CID 115124856

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine (CID 113325246) is 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine is CN1CCCC(CNc2cc(F)cc(F)c2N)C1.
What is the InChIKey of 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine?
The InChIKey is KNPWFMPVYYWCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3/c1-18-4-2-3-9(8-18)7-17-12-6-10(14)5-11(15)13(12)16/h5-6,9,17H,2-4,7-8,16H2,1H3.
What are the key properties of 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine?
3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine has a molecular weight of 255.31 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 113325246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).