(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride

C14H19BrClF2NO — CID 165429338

IUPAC(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
SMILESCl.FC(F)CN1CCC[C@H](COc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrF2NO.ClH/c15-12-4-1-5-13(7-12)19-10-11-3-2-6-18(8-11)9-14(16)17;/h1,4-5,7,11,14H,2-3,6,8-10H2;1H/t11-;/m0./s1
InChIKeyDUUMCIVWBWQFMW-MERQFXBCSA-N
MW370.67 g/mol
LogP4.23
Rot. Bonds5

About (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride

(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride (PubChem CID 165429338) has the molecular formula C14H19BrClF2NO and a molecular weight of 370.67 g/mol. Its IUPAC name is (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
PubChem CID165429338
Molecular FormulaC14H19BrClF2NO
Molecular Weight370.67 g/mol
Exact Mass369.03
IUPAC Name(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
SMILESCl.FC(F)CN1CCC[C@H](COc2cccc(Br)c2)C1
InChIInChI=1S/C14H18BrF2NO.ClH/c15-12-4-1-5-13(7-12)19-10-11-3-2-6-18(8-11)9-14(16)17;/h1,4-5,7,11,14H,2-3,6,8-10H2;1H/t11-;/m0./s1
InChIKeyDUUMCIVWBWQFMW-MERQFXBCSA-N
XLogP4.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.67
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 165429268
(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride
CID 165429342
1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine
CID 165429355
1-bromo-3-(cyclopropylmethoxy)benzene;ethane
CID 142361596
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623
1-bromo-3-[3-(cyclopropylmethoxy)phenoxy]benzene
CID 175036733
1-bromo-3-[2-(cyclopentylmethoxy)ethoxy]benzene
CID 66321596
2-[[3-[(3-hydroxyphenoxy)methyl]piperidin-1-yl]methyl]phenol
CID 58737652
1-(3-bromophenoxy)-3-cyclopentylpropan-2-ol
CID 103160598
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
4-[[(3R)-3-[(3-methoxyphenoxy)methyl]piperidin-1-yl]methyl]pyridine
CID 95727874
3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid
CID 154909978

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride?
The IUPAC name of (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride (CID 165429338) is (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride.
What is the SMILES notation for (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride?
The canonical SMILES for (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride is Cl.FC(F)CN1CCC[C@H](COc2cccc(Br)c2)C1.
What is the InChIKey of (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride?
The InChIKey is DUUMCIVWBWQFMW-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18BrF2NO.ClH/c15-12-4-1-5-13(7-12)19-10-11-3-2-6-18(8-11)9-14(16)17;/h1,4-5,7,11,14H,2-3,6,8-10H2;1H/t11-;/m0./s1.
What are the key properties of (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride?
(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride has a molecular weight of 370.67 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride is sourced from PubChem (CID 165429338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).