1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine

C14H17BrClF2NO — CID 106272398

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
SMILESFc1ccc(Br)c(F)c1CN1CCC(OCCCl)CC1
InChIInChI=1S/C14H17BrClF2NO/c15-12-1-2-13(17)11(14(12)18)9-19-6-3-10(4-7-19)20-8-5-16/h1-2,10H,3-9H2
InChIKeyYYLGCEHXFILQHD-UHFFFAOYSA-N
MW368.65 g/mol
LogP3.95
Rot. Bonds5

About 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine (PubChem CID 106272398) has the molecular formula C14H17BrClF2NO and a molecular weight of 368.65 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
PubChem CID106272398
Molecular FormulaC14H17BrClF2NO
Molecular Weight368.65 g/mol
Exact Mass367.02
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine
SMILESFc1ccc(Br)c(F)c1CN1CCC(OCCCl)CC1
InChIInChI=1S/C14H17BrClF2NO/c15-12-1-2-13(17)11(14(12)18)9-19-6-3-10(4-7-19)20-8-5-16/h1-2,10H,3-9H2
InChIKeyYYLGCEHXFILQHD-UHFFFAOYSA-N
XLogP3.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.65
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 114166432
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfanylpiperidine
CID 114237818
1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-3-amine
CID 106264844
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 106268339
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 106269061
2-[1-[(2,6-difluorophenyl)methyl]piperidin-4-yl]oxyethanol
CID 115883414
2-[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-4-yl]-N-methylethanamine
CID 106264865
1-bromo-3-(cyclobutyloxymethyl)-2,4-difluorobenzene
CID 106269971
1-bromo-3-(cyclopentyloxymethyl)-2,4-difluorobenzene
CID 106269710
3-[(3-bromo-2,6-difluorophenyl)methyl]-8-oxa-3-azabicyclo[3.2.1]octane
CID 106269097
1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-ol
CID 106268702
methyl 1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 106270380

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine (CID 106272398) is 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine is Fc1ccc(Br)c(F)c1CN1CCC(OCCCl)CC1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine?
The InChIKey is YYLGCEHXFILQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClF2NO/c15-12-1-2-13(17)11(14(12)18)9-19-6-3-10(4-7-19)20-8-5-16/h1-2,10H,3-9H2.
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine?
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine has a molecular weight of 368.65 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]-4-(2-chloroethoxy)piperidine is sourced from PubChem (CID 106272398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).