(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine

C14H19BrClN — CID 6712574

IUPAC(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine
SMILESC[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrClN/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyACAJITSXTOKGMX-YPMHNXCESA-N
MW316.67 g/mol
LogP4.29
Rot. Bonds3

About (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine

(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine (PubChem CID 6712574) has the molecular formula C14H19BrClN and a molecular weight of 316.67 g/mol. Its IUPAC name is (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine
PubChem CID6712574
Molecular FormulaC14H19BrClN
Molecular Weight316.67 g/mol
Exact Mass315.04
IUPAC Name(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine
SMILESC[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1
InChIInChI=1S/C14H19BrClN/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3/t11-,13+/m1/s1
InChIKeyACAJITSXTOKGMX-YPMHNXCESA-N
XLogP4.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.67
LogP ≤ 54.29
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

(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine;oxalic acid
CID 54608918
1-[1-[(4-iodophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925517
1-[(4-bromophenyl)methyl]-3-propan-2-yl-1,4-diazepane
CID 64857060
1-[1-[(4-bromophenyl)methyl]piperidin-4-yl]ethanol
CID 103657050
N-ethyl-1-[1-[(4-ethylphenyl)methyl]piperidin-3-yl]ethanamine
CID 63853942
N-[1-[(4-bromophenyl)methyl]piperidin-3-yl]propanamide
CID 75927878
methyl 2-amino-2-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]acetate
CID 83982541
N-[[1-[(4-bromophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62591485
(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-amine
CID 53256327
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
1-[(4-bromophenyl)methyl]-N-(3-propan-2-yloxypropyl)piperidine-3-carboxamide
CID 43924509
(1R)-1-[(3R)-1-[(4-nitrophenyl)methyl]piperidin-3-yl]ethanol
CID 97086160

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine?
The IUPAC name of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine (CID 6712574) is (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine.
What is the SMILES notation for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine?
The canonical SMILES for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine is C[C@@H](Cl)[C@H]1CCCN(Cc2ccc(Br)cc2)C1.
What is the InChIKey of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine?
The InChIKey is ACAJITSXTOKGMX-YPMHNXCESA-N. The full InChI is InChI=1S/C14H19BrClN/c1-11(16)13-3-2-8-17(10-13)9-12-4-6-14(15)7-5-12/h4-7,11,13H,2-3,8-10H2,1H3/t11-,13+/m1/s1.
What are the key properties of (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine?
(3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine has a molecular weight of 316.67 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-bromophenyl)methyl]-3-[(1R)-1-chloroethyl]piperidine is sourced from PubChem (CID 6712574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).