[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol

C13H16BrF2NO — CID 106268333

IUPAC[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-1-2-9(6-17)8-18/h3-4,9,18H,1-2,5-8H2
InChIKeyQHLBBQGRBPBNTH-UHFFFAOYSA-N
MW320.18 g/mol
LogP2.93
Rot. Bonds3

About [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol

[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol (PubChem CID 106268333) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
PubChem CID106268333
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1CCCN(Cc2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C13H16BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-1-2-9(6-17)8-18/h3-4,9,18H,1-2,5-8H2
InChIKeyQHLBBQGRBPBNTH-UHFFFAOYSA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 52.93
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

1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 129380640
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 40514424
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
ethyl (3S)-1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-3-carboxylate
CID 106270387
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
[1-[(3-bromo-2,6-difluorophenyl)methyl]azepan-2-yl]methanol
CID 106269231
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol (CID 106268333) is [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol is OCC1CCCN(Cc2c(F)ccc(Br)c2F)C1.
What is the InChIKey of [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is QHLBBQGRBPBNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c14-11-3-4-12(15)10(13(11)16)7-17-5-1-2-9(6-17)8-18/h3-4,9,18H,1-2,5-8H2.
What are the key properties of [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol?
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 320.18 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 106268333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).