4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine

C16H21F3INO — CID 164686761

IUPAC4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine
SMILESCC1(CCC(F)(F)F)CN(OCc2ccccc2)CC1CI
InChIInChI=1S/C16H21F3INO/c1-15(7-8-16(17,18)19)12-21(10-14(15)9-20)22-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyLNADNNBFMVICJD-UHFFFAOYSA-N
MW427.25 g/mol
LogP4.83
Rot. Bonds6

About 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine

4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine (PubChem CID 164686761) has the molecular formula C16H21F3INO and a molecular weight of 427.25 g/mol. Its IUPAC name is 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine.

Molecular Properties

Compound Name4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine
PubChem CID164686761
Molecular FormulaC16H21F3INO
Molecular Weight427.25 g/mol
Exact Mass427.06
IUPAC Name4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine
SMILESCC1(CCC(F)(F)F)CN(OCc2ccccc2)CC1CI
InChIInChI=1S/C16H21F3INO/c1-15(7-8-16(17,18)19)12-21(10-14(15)9-20)22-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3
InChIKeyLNADNNBFMVICJD-UHFFFAOYSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 54.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine?
The IUPAC name of 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine (CID 164686761) is 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine.
What is the SMILES notation for 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine?
The canonical SMILES for 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine is CC1(CCC(F)(F)F)CN(OCc2ccccc2)CC1CI.
What is the InChIKey of 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine?
The InChIKey is LNADNNBFMVICJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3INO/c1-15(7-8-16(17,18)19)12-21(10-14(15)9-20)22-11-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3.
What are the key properties of 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine?
4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine has a molecular weight of 427.25 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-3-methyl-1-phenylmethoxy-3-(3,3,3-trifluoropropyl)pyrrolidine is sourced from PubChem (CID 164686761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).