2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one

C15H17F3INO — CID 70417168

IUPAC2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(CI)CN1CCCC1
InChIInChI=1S/C15H17F3INO/c16-15(17,18)13-5-3-11(4-6-13)14(21)12(9-19)10-20-7-1-2-8-20/h3-6,12H,1-2,7-10H2
InChIKeyFTIQUQDFIDIPLY-UHFFFAOYSA-N
MW411.21 g/mol
LogP4.04
Rot. Bonds5

About 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one

2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 70417168) has the molecular formula C15H17F3INO and a molecular weight of 411.21 g/mol. Its IUPAC name is 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID70417168
Molecular FormulaC15H17F3INO
Molecular Weight411.21 g/mol
Exact Mass411.03
IUPAC Name2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(c1ccc(C(F)(F)F)cc1)C(CI)CN1CCCC1
InChIInChI=1S/C15H17F3INO/c16-15(17,18)13-5-3-11(4-6-13)14(21)12(9-19)10-20-7-1-2-8-20/h3-6,12H,1-2,7-10H2
InChIKeyFTIQUQDFIDIPLY-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 54.04
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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Related Compounds

1-(4-fluorophenyl)-2-(piperidin-1-ylmethyl)pentan-1-one
CID 58514207
2-(azepan-1-yl)-1-[4-(trifluoromethyl)phenyl]ethanol
CID 117244530
1,6-diphenyl-2,5-bis(piperidin-1-ylmethyl)hexane-1,6-dione;dihydrochloride
CID 3078025
3-(azepan-1-yl)-2-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 117244790
4-(4-chlorophenyl)-4-oxo-3-(piperidin-1-ylmethyl)butanoic acid
CID 13082308
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
4-oxo-3-(piperidin-1-ylmethyl)-4-pyridin-4-ylbutanoic acid
CID 22467013
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
(2S,4S)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-propoxyphenyl)pentane-1,5-dione
CID 97292404
[3-(pyrrolidin-1-ylmethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanone
CID 24724815
2-hydroxy-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 10082090
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71783092

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one (CID 70417168) is 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(c1ccc(C(F)(F)F)cc1)C(CI)CN1CCCC1.
What is the InChIKey of 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is FTIQUQDFIDIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3INO/c16-15(17,18)13-5-3-11(4-6-13)14(21)12(9-19)10-20-7-1-2-8-20/h3-6,12H,1-2,7-10H2.
What are the key properties of 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one?
2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 411.21 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethyl)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 70417168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).