3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine

C12H13BrF3N — CID 106273472

IUPAC3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine
SMILESFc1ccc(Br)c(F)c1CC1(F)CCCNC1
InChIInChI=1S/C12H13BrF3N/c13-9-2-3-10(14)8(11(9)15)6-12(16)4-1-5-17-7-12/h2-3,17H,1,4-7H2
InChIKeyMCKYGASOJKIMPD-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.36
Rot. Bonds2

About 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine

3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine (PubChem CID 106273472) has the molecular formula C12H13BrF3N and a molecular weight of 308.14 g/mol. Its IUPAC name is 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine.

Molecular Properties

Compound Name3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine
PubChem CID106273472
Molecular FormulaC12H13BrF3N
Molecular Weight308.14 g/mol
Exact Mass307.02
IUPAC Name3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine
SMILESFc1ccc(Br)c(F)c1CC1(F)CCCNC1
InChIInChI=1S/C12H13BrF3N/c13-9-2-3-10(14)8(11(9)15)6-12(16)4-1-5-17-7-12/h2-3,17H,1,4-7H2
InChIKeyMCKYGASOJKIMPD-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 114166834
3-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylazetidine
CID 106273157
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 106271623
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 106271392
5-bromo-2-[(3-fluoropiperidin-3-yl)methyl]pyridine
CID 104814136
4-[(3-fluoropiperidin-3-yl)methyl]phenol
CID 112562864
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 106264797
2-[(3-bromo-2,6-difluorophenyl)methyl]-2,7-diazaspiro[4.4]nonane
CID 120908051
(3S)-3-fluoro-3-[(4-fluorophenoxy)methyl]piperidine
CID 144644236
3-(4-bromo-3-chloro-2-fluorophenyl)-3-fluoropiperidine
CID 106763885
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine?
The IUPAC name of 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine (CID 106273472) is 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine.
What is the SMILES notation for 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine?
The canonical SMILES for 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine is Fc1ccc(Br)c(F)c1CC1(F)CCCNC1.
What is the InChIKey of 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine?
The InChIKey is MCKYGASOJKIMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3N/c13-9-2-3-10(14)8(11(9)15)6-12(16)4-1-5-17-7-12/h2-3,17H,1,4-7H2.
What are the key properties of 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine?
3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine has a molecular weight of 308.14 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-2,6-difluorophenyl)methyl]-3-fluoropiperidine is sourced from PubChem (CID 106273472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).