4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine

C13H19ClFN3O — CID 103552889

IUPAC4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
SMILESCCOC1CCCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C13H19ClFN3O/c1-2-19-8-4-3-5-18(7-8)13-10(17)6-9(16)11(14)12(13)15/h6,8H,2-5,7,16-17H2,1H3
InChIKeyVNGCTCCUBOMWOE-UHFFFAOYSA-N
MW287.77 g/mol
LogP2.65
Rot. Bonds3

About 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine

4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine (PubChem CID 103552889) has the molecular formula C13H19ClFN3O and a molecular weight of 287.77 g/mol. Its IUPAC name is 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine.

Molecular Properties

Compound Name4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
PubChem CID103552889
Molecular FormulaC13H19ClFN3O
Molecular Weight287.77 g/mol
Exact Mass287.12
IUPAC Name4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine
SMILESCCOC1CCCN(c2c(N)cc(N)c(Cl)c2F)C1
InChIInChI=1S/C13H19ClFN3O/c1-2-19-8-4-3-5-18(7-8)13-10(17)6-9(16)11(14)12(13)15/h6,8H,2-5,7,16-17H2,1H3
InChIKeyVNGCTCCUBOMWOE-UHFFFAOYSA-N
XLogP2.65
TPSA64.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4,6-diamino-3-chloro-2-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 103553396
4-(3-tert-butylpyrrolidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103553442
4-(3-ethoxypiperidin-1-yl)-3,5-difluorobenzaldehyde
CID 55146964
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-fluorobenzene-1,3-diamine
CID 103553095
methyl 5-amino-3-chloro-2-(3-ethoxypiperidin-1-yl)benzoate
CID 107195267
4-(4-tert-butylpiperidin-1-yl)-6-chloro-5-fluorobenzene-1,3-diamine
CID 103552997
[3,5-difluoro-4-(3-propoxypiperidin-1-yl)phenyl]methanamine
CID 63075929
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562432
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63093328
4-bromo-2-(3-propoxypiperidin-1-yl)aniline
CID 65343390
[4-(3-ethoxypiperidin-1-yl)-3-methylphenyl]methanamine
CID 55135292

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine?
The IUPAC name of 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine (CID 103552889) is 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine.
What is the SMILES notation for 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine?
The canonical SMILES for 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine is CCOC1CCCN(c2c(N)cc(N)c(Cl)c2F)C1.
What is the InChIKey of 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine?
The InChIKey is VNGCTCCUBOMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O/c1-2-19-8-4-3-5-18(7-8)13-10(17)6-9(16)11(14)12(13)15/h6,8H,2-5,7,16-17H2,1H3.
What are the key properties of 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine?
4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine has a molecular weight of 287.77 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-ethoxypiperidin-1-yl)-5-fluorobenzene-1,3-diamine is sourced from PubChem (CID 103552889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).