1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine

C18H17F3INO — CID 70402426

IUPAC1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine
SMILESFC(F)(F)c1cccc(OC2CCN(C(I)c3ccccc3)C2)c1
InChIInChI=1S/C18H17F3INO/c19-18(20,21)14-7-4-8-15(11-14)24-16-9-10-23(12-16)17(22)13-5-2-1-3-6-13/h1-8,11,16-17H,9-10,12H2
InChIKeyPCDZKWQQAHWZRD-UHFFFAOYSA-N
MW447.24 g/mol
LogP5.29
Rot. Bonds4

About 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine

1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine (PubChem CID 70402426) has the molecular formula C18H17F3INO and a molecular weight of 447.24 g/mol. Its IUPAC name is 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine
PubChem CID70402426
Molecular FormulaC18H17F3INO
Molecular Weight447.24 g/mol
Exact Mass447.03
IUPAC Name1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine
SMILESFC(F)(F)c1cccc(OC2CCN(C(I)c3ccccc3)C2)c1
InChIInChI=1S/C18H17F3INO/c19-18(20,21)14-7-4-8-15(11-14)24-16-9-10-23(12-16)17(22)13-5-2-1-3-6-13/h1-8,11,16-17H,9-10,12H2
InChIKeyPCDZKWQQAHWZRD-UHFFFAOYSA-N
XLogP5.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.24
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-phenoxy-1-[(R)-phenyl-[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 97356612
2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride
CID 87187234
1-cyclobutyloxy-3-(trifluoromethyl)benzene
CID 124519367
N-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 12999550
(2R)-2-hydroxy-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]propan-1-one
CID 70722941
4-[3-(trifluoromethyl)phenoxy]oxane
CID 53217062
N-[3-[(3R)-1-benzhydrylpyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]-2-methylquinolin-4-amine
CID 69206510
4-phenoxy-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine;hydrochloride
CID 117068516
1-benzhydryl-3-[1-[3-(trifluoromethyl)phenyl]ethoxy]azetidine
CID 22451532
2-[[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]pyridine
CID 56886415
2-amino-1-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanone
CID 66591548
4-[2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]ethyl]cyclohexan-1-amine
CID 68903645

Frequently Asked Questions

What is the IUPAC name of 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine?
The IUPAC name of 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine (CID 70402426) is 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine.
What is the SMILES notation for 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine?
The canonical SMILES for 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine is FC(F)(F)c1cccc(OC2CCN(C(I)c3ccccc3)C2)c1.
What is the InChIKey of 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine?
The InChIKey is PCDZKWQQAHWZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3INO/c19-18(20,21)14-7-4-8-15(11-14)24-16-9-10-23(12-16)17(22)13-5-2-1-3-6-13/h1-8,11,16-17H,9-10,12H2.
What are the key properties of 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine?
1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine has a molecular weight of 447.24 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[iodo(phenyl)methyl]-3-[3-(trifluoromethyl)phenoxy]pyrrolidine is sourced from PubChem (CID 70402426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).