4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine

C12H17BrFN3 — CID 66111099

IUPAC4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
SMILESCN1CCC(Nc2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H17BrFN3/c1-17-4-2-8(3-5-17)16-12-7-10(14)9(13)6-11(12)15/h6-8,16H,2-5,15H2,1H3
InChIKeyQQNQWTSIRVZKQE-UHFFFAOYSA-N
MW302.19 g/mol
LogP2.68
Rot. Bonds2

About 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine (PubChem CID 66111099) has the molecular formula C12H17BrFN3 and a molecular weight of 302.19 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
PubChem CID66111099
Molecular FormulaC12H17BrFN3
Molecular Weight302.19 g/mol
Exact Mass301.06
IUPAC Name4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine
SMILESCN1CCC(Nc2cc(F)c(Br)cc2N)CC1
InChIInChI=1S/C12H17BrFN3/c1-17-4-2-8(3-5-17)16-12-7-10(14)9(13)6-11(12)15/h6-8,16H,2-5,15H2,1H3
InChIKeyQQNQWTSIRVZKQE-UHFFFAOYSA-N
XLogP2.68
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.68
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

4-bromo-5-fluoro-2-N-(1-propylpiperidin-4-yl)benzene-1,2-diamine
CID 116735684
4-bromo-2-N-(4,4-dimethylcyclohexyl)-5-fluorobenzene-1,2-diamine
CID 116735998
4-bromo-5-fluoro-1-N-(3,3,5,5-tetramethylcyclohexyl)benzene-1,2-diamine
CID 103965326
5-bromo-4-N-(1-methylpiperidin-4-yl)pyridine-2,4-diamine
CID 59613548
4-bromo-5-fluoro-2-N-(3-methylcyclobutyl)benzene-1,2-diamine
CID 116736273
4-bromo-5-fluoro-1-N-(2-methylcyclopentyl)benzene-1,2-diamine
CID 66109766
4-bromo-N-cyclopropyl-5-fluoro-2-methylaniline
CID 103439382
N-(2,4-dibromophenyl)-1-methylpiperidin-4-amine
CID 43683065
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
CID 155341641
4-(2-amino-4-bromo-5-fluoroanilino)pyrrolidin-2-one
CID 106183031
4-bromo-2-N-(1-methylpyrrolidin-3-yl)benzene-1,2-diamine
CID 65343279
4-bromo-5-fluoro-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,2-diamine
CID 116735834

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine (CID 66111099) is 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine is CN1CCC(Nc2cc(F)c(Br)cc2N)CC1.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine?
The InChIKey is QQNQWTSIRVZKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFN3/c1-17-4-2-8(3-5-17)16-12-7-10(14)9(13)6-11(12)15/h6-8,16H,2-5,15H2,1H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine has a molecular weight of 302.19 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(1-methylpiperidin-4-yl)benzene-1,2-diamine is sourced from PubChem (CID 66111099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).