4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline

C16H23BrFN3 — CID 116735900

IUPAC4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
SMILESNc1cc(F)c(Br)cc1N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C16H23BrFN3/c17-13-9-16(15(19)10-14(13)18)21-7-3-12(4-8-21)11-20-5-1-2-6-20/h9-10,12H,1-8,11,19H2
InChIKeyZRDSNGMJLMXWCI-UHFFFAOYSA-N
MW356.28 g/mol
LogP3.48
Rot. Bonds3

About 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline

4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline (PubChem CID 116735900) has the molecular formula C16H23BrFN3 and a molecular weight of 356.28 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
PubChem CID116735900
Molecular FormulaC16H23BrFN3
Molecular Weight356.28 g/mol
Exact Mass355.11
IUPAC Name4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
SMILESNc1cc(F)c(Br)cc1N1CCC(CN2CCCC2)CC1
InChIInChI=1S/C16H23BrFN3/c17-13-9-16(15(19)10-14(13)18)21-7-3-12(4-8-21)11-20-5-1-2-6-20/h9-10,12H,1-8,11,19H2
InChIKeyZRDSNGMJLMXWCI-UHFFFAOYSA-N
XLogP3.48
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromo-4-fluorophenyl)piperidin-4-ol
CID 116735284
4-bromo-5-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 116735269
3-bromo-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline
CID 62995649
4-bromo-5-fluoro-2-(3-propylpyrrolidin-1-yl)aniline
CID 116736254
5-bromo-4-fluoro-2-(4-propylazepan-1-yl)aniline
CID 66111343
4-bromo-2-(4-cyclopentylpiperazin-1-yl)-5-fluoroaniline
CID 116735846
4-bromo-5-fluoro-2-(4-propan-2-ylazepan-1-yl)aniline
CID 116735995
2-(azocan-1-yl)-5-bromo-4-fluoroaniline
CID 66110484
5-bromo-4-fluoro-2-(4-methylpiperidin-1-yl)aniline
CID 66112236
[5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]phenyl]methanamine
CID 63008035
[1-(2-amino-5-bromo-4-fluorophenyl)piperidin-2-yl]methanol
CID 116735604
5-bromo-3-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyridine
CID 104923920

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The IUPAC name of 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline (CID 116735900) is 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline is Nc1cc(F)c(Br)cc1N1CCC(CN2CCCC2)CC1.
What is the InChIKey of 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
The InChIKey is ZRDSNGMJLMXWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3/c17-13-9-16(15(19)10-14(13)18)21-7-3-12(4-8-21)11-20-5-1-2-6-20/h9-10,12H,1-8,11,19H2.
What are the key properties of 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline?
4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline has a molecular weight of 356.28 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]aniline is sourced from PubChem (CID 116735900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).