(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone

C14H15Br2F2NO — CID 80668874

IUPAC(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
SMILESO=C(c1c(F)cc(Br)cc1F)N1CCCC(CCBr)C1
InChIInChI=1S/C14H15Br2F2NO/c15-4-3-9-2-1-5-19(8-9)14(20)13-11(17)6-10(16)7-12(13)18/h6-7,9H,1-5,8H2
InChIKeyYIHVFRDKFVIWAZ-UHFFFAOYSA-N
MW411.08 g/mol
LogP4.36
Rot. Bonds3

About (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone

(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone (PubChem CID 80668874) has the molecular formula C14H15Br2F2NO and a molecular weight of 411.08 g/mol. Its IUPAC name is (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
PubChem CID80668874
Molecular FormulaC14H15Br2F2NO
Molecular Weight411.08 g/mol
Exact Mass408.95
IUPAC Name(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
SMILESO=C(c1c(F)cc(Br)cc1F)N1CCCC(CCBr)C1
InChIInChI=1S/C14H15Br2F2NO/c15-4-3-9-2-1-5-19(8-9)14(20)13-11(17)6-10(16)7-12(13)18/h6-7,9H,1-5,8H2
InChIKeyYIHVFRDKFVIWAZ-UHFFFAOYSA-N
XLogP4.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.08
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
CID 114801576
[3-(2-bromoethyl)piperidin-1-yl]-(3,5-dibromophenyl)methanone
CID 114022950
[3-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80670013
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167
[3-(2-bromoethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299572
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
(3,5-dibromophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103909359
(3-bromo-4-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855477
(4-bromo-2-chlorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80669190
[3-(2-bromoethyl)piperidin-1-yl]-(5-chloro-2-hydroxyphenyl)methanone
CID 80668613
[3-(bromomethyl)piperidin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 80659023
[3-(2-bromoethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017027

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone (CID 80668874) is (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone is O=C(c1c(F)cc(Br)cc1F)N1CCCC(CCBr)C1.
What is the InChIKey of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
The InChIKey is YIHVFRDKFVIWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2F2NO/c15-4-3-9-2-1-5-19(8-9)14(20)13-11(17)6-10(16)7-12(13)18/h6-7,9H,1-5,8H2.
What are the key properties of (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone?
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone has a molecular weight of 411.08 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 80668874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).