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

C16H23BrF2N2 — CID 102852683

IUPAC5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
SMILESCCCN1CCCC(C(C)Nc2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C16H23BrF2N2/c1-3-6-21-7-4-5-12(10-21)11(2)20-16-8-13(17)14(18)9-15(16)19/h8-9,11-12,20H,3-7,10H2,1-2H3
InChIKeyPLDJUIZJVLVZCQ-UHFFFAOYSA-N
MW361.27 g/mol
LogP4.65
Rot. Bonds5

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

5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline (PubChem CID 102852683) has the molecular formula C16H23BrF2N2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
PubChem CID102852683
Molecular FormulaC16H23BrF2N2
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC Name5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
SMILESCCCN1CCCC(C(C)Nc2cc(Br)c(F)cc2F)C1
InChIInChI=1S/C16H23BrF2N2/c1-3-6-21-7-4-5-12(10-21)11(2)20-16-8-13(17)14(18)9-15(16)19/h8-9,11-12,20H,3-7,10H2,1-2H3
InChIKeyPLDJUIZJVLVZCQ-UHFFFAOYSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 54.65
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-N-[1-(1-ethylpiperidin-3-yl)ethyl]-2,4-difluoroaniline
CID 102853203
2-bromo-5-chloro-4-methyl-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 104722437
2-chloro-4-fluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308731
4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308799
4-bromo-2,6-dichloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308713
4-chloro-3-fluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43721347
2,3-dimethyl-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308056
2,4,6-trichloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308707
2-bromo-5-chloro-N-[1-(1-ethylpiperidin-3-yl)ethyl]aniline
CID 81263958
6-fluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]pyridin-2-amine
CID 116812757
4-methyl-N-[1-(1-propylpiperidin-3-yl)ethyl]pyridin-3-amine
CID 63329410
4-iodo-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308678

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline (CID 102852683) is 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline is CCCN1CCCC(C(C)Nc2cc(Br)c(F)cc2F)C1.
What is the InChIKey of 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
The InChIKey is PLDJUIZJVLVZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF2N2/c1-3-6-21-7-4-5-12(10-21)11(2)20-16-8-13(17)14(18)9-15(16)19/h8-9,11-12,20H,3-7,10H2,1-2H3.
What are the key properties of 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline?
5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline has a molecular weight of 361.27 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline is sourced from PubChem (CID 102852683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).