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

C14H18ClF3INO — CID 165429386

IUPAC4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride
SMILESCl.FC(F)(F)CN1CCC(COc2cccc(I)c2)CC1
InChIInChI=1S/C14H17F3INO.ClH/c15-14(16,17)10-19-6-4-11(5-7-19)9-20-13-3-1-2-12(18)8-13;/h1-3,8,11H,4-7,9-10H2;1H
InChIKeyBIFDAQLZYXWPKW-UHFFFAOYSA-N
MW435.66 g/mol
LogP4.37
Rot. Bonds4

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

4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride (PubChem CID 165429386) has the molecular formula C14H18ClF3INO and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride.

Molecular Properties

Compound Name4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride
PubChem CID165429386
Molecular FormulaC14H18ClF3INO
Molecular Weight435.66 g/mol
Exact Mass435.01
IUPAC Name4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride
SMILESCl.FC(F)(F)CN1CCC(COc2cccc(I)c2)CC1
InChIInChI=1S/C14H17F3INO.ClH/c15-14(16,17)10-19-6-4-11(5-7-19)9-20-13-3-1-2-12(18)8-13;/h1-3,8,11H,4-7,9-10H2;1H
InChIKeyBIFDAQLZYXWPKW-UHFFFAOYSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 54.37
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

3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methoxy]phenol
CID 165429389
(3S)-3-[(3-iodophenoxy)methyl]-1-methylpiperidine
CID 165429240
3-[(3-bromophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine
CID 165429268
1-(2-fluoroethyl)-4-[(4-iodophenoxy)methyl]piperidine
CID 10808677
4-[(4-bromophenoxy)methyl]-1-(2,2,3,3,3-pentafluoropropyl)piperidine
CID 118110041
1-iodo-3-[[(1R,2S)-2-methylcyclobutyl]methoxy]benzene
CID 124747316
1-ethyl-4-(phenoxymethyl)piperidine
CID 91434819
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
4-[2-(3-iodophenoxy)ethyl]piperidine
CID 105061225
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
CID 141382191
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408

Frequently Asked Questions

What is the IUPAC name of 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride?
The IUPAC name of 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride (CID 165429386) is 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride.
What is the SMILES notation for 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride?
The canonical SMILES for 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride is Cl.FC(F)(F)CN1CCC(COc2cccc(I)c2)CC1.
What is the InChIKey of 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride?
The InChIKey is BIFDAQLZYXWPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3INO.ClH/c15-14(16,17)10-19-6-4-11(5-7-19)9-20-13-3-1-2-12(18)8-13;/h1-3,8,11H,4-7,9-10H2;1H.
What are the key properties of 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride?
4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride has a molecular weight of 435.66 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-iodophenoxy)methyl]-1-(2,2,2-trifluoroethyl)piperidine;hydrochloride is sourced from PubChem (CID 165429386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).