4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline

C13H17BrF2N2 — CID 107609339

IUPAC4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(CNc2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C13H17BrF2N2/c1-18-4-2-3-9(8-18)7-17-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyATCQQIRDQKXFRH-UHFFFAOYSA-N
MW319.19 g/mol
LogP3.48
Rot. Bonds3

About 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline

4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline (PubChem CID 107609339) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
PubChem CID107609339
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
SMILESCN1CCCC(CNc2cc(F)c(Br)cc2F)C1
InChIInChI=1S/C13H17BrF2N2/c1-18-4-2-3-9(8-18)7-17-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3
InChIKeyATCQQIRDQKXFRH-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62654177
4-bromo-N-(cyclopentylmethyl)-2,5-difluoroaniline
CID 107609807
3,5-difluoro-1-N-[(1-methylpiperidin-3-yl)methyl]benzene-1,2-diamine
CID 113325246
2-fluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 62655960
2,4-difluoro-5-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62654718
3-bromo-2-methyl-N-[(1-methylpiperidin-3-yl)methyl]aniline
CID 107629665
5-bromo-N-(cyclobutylmethyl)-4-fluoro-2-methylaniline
CID 107591726
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
2-fluoro-4-[(1-methylpiperidin-3-yl)methylamino]phenol
CID 64780913
5-amino-2-bromo-4-fluoro-N-[(1-methylpiperidin-3-yl)methyl]benzamide
CID 62815794
2-fluoro-6-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 79522921
N-(cyclopentylmethyl)-2,5-difluoro-4-methylaniline
CID 103584848

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline (CID 107609339) is 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline is CN1CCCC(CNc2cc(F)c(Br)cc2F)C1.
What is the InChIKey of 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
The InChIKey is ATCQQIRDQKXFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c1-18-4-2-3-9(8-18)7-17-13-6-11(15)10(14)5-12(13)16/h5-6,9,17H,2-4,7-8H2,1H3.
What are the key properties of 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline?
4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline has a molecular weight of 319.19 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-difluoro-N-[(1-methylpiperidin-3-yl)methyl]aniline is sourced from PubChem (CID 107609339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).