(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride

C14H19ClF2INO — CID 165429342

IUPAC(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride
SMILESCl.FC(F)CN1CCC[C@H](COc2ccc(I)cc2)C1
InChIInChI=1S/C14H18F2INO.ClH/c15-14(16)9-18-7-1-2-11(8-18)10-19-13-5-3-12(17)4-6-13;/h3-6,11,14H,1-2,7-10H2;1H/t11-;/m0./s1
InChIKeyABKQMAWNXXGRDP-MERQFXBCSA-N
MW417.67 g/mol
LogP4.07
Rot. Bonds5

About (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride

(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride (PubChem CID 165429342) has the molecular formula C14H19ClF2INO and a molecular weight of 417.67 g/mol. Its IUPAC name is (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride
PubChem CID165429342
Molecular FormulaC14H19ClF2INO
Molecular Weight417.67 g/mol
Exact Mass417.02
IUPAC Name(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride
SMILESCl.FC(F)CN1CCC[C@H](COc2ccc(I)cc2)C1
InChIInChI=1S/C14H18F2INO.ClH/c15-14(16)9-18-7-1-2-11(8-18)10-19-13-5-3-12(17)4-6-13;/h3-6,11,14H,1-2,7-10H2;1H/t11-;/m0./s1
InChIKeyABKQMAWNXXGRDP-MERQFXBCSA-N
XLogP4.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.67
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine
CID 165429355
(3S)-3-[(3-bromophenoxy)methyl]-1-(2,2-difluoroethyl)piperidine;hydrochloride
CID 165429338
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetamide
CID 110258523
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429432
3-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]propan-1-imine;hydrochloride
CID 19763371
1-(2-fluoroethyl)-4-[(4-iodophenoxy)methyl]piperidine
CID 10808677
3-[(4-fluorophenoxy)methyl]-1-methanidylpiperidine
CID 123811801
1-[3-[(4-aminophenoxy)methyl]piperidin-1-yl]-3-(4-chlorophenoxy)propan-2-ol
CID 142125033
1-[3-(ethoxymethyl)piperidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 111148127
4-[[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56890608
[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 70738185
1-[4-[2-hydroxy-3-[3-(phenoxymethyl)piperidin-1-yl]propoxy]phenyl]propan-1-one
CID 86973070

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride?
The IUPAC name of (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride (CID 165429342) is (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride.
What is the SMILES notation for (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride?
The canonical SMILES for (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride is Cl.FC(F)CN1CCC[C@H](COc2ccc(I)cc2)C1.
What is the InChIKey of (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride?
The InChIKey is ABKQMAWNXXGRDP-MERQFXBCSA-N. The full InChI is InChI=1S/C14H18F2INO.ClH/c15-14(16)9-18-7-1-2-11(8-18)10-19-13-5-3-12(17)4-6-13;/h3-6,11,14H,1-2,7-10H2;1H/t11-;/m0./s1.
What are the key properties of (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride?
(3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride has a molecular weight of 417.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2,2-difluoroethyl)-3-[(4-iodophenoxy)methyl]piperidine;hydrochloride is sourced from PubChem (CID 165429342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).