[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone

C13H13F3INO2 — CID 172647263

IUPAC[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H13F3INO2/c1-8-7-18(2-3-20-8)12(19)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyLIYREUFEAVYLBN-QMMMGPOBSA-N
MW399.15 g/mol
LogP3.17
Rot. Bonds1

About [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone

[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (PubChem CID 172647263) has the molecular formula C13H13F3INO2 and a molecular weight of 399.15 g/mol. Its IUPAC name is [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
PubChem CID172647263
Molecular FormulaC13H13F3INO2
Molecular Weight399.15 g/mol
Exact Mass398.99
IUPAC Name[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
SMILESC[C@H]1CN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H13F3INO2/c1-8-7-18(2-3-20-8)12(19)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,2-3,7H2,1H3/t8-/m0/s1
InChIKeyLIYREUFEAVYLBN-QMMMGPOBSA-N
XLogP3.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.17
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

[(2S)-2-methylmorpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 51710382
(4,4-dimethylpiperidin-1-yl)-[3-iodo-5-(trifluoromethyl)phenyl]methanone
CID 172648501
(3,5-dimethoxyphenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 51710349
[3,5-bis(trifluoromethyl)phenyl]-[(2S)-2-methyl-1,3-oxazolidin-3-yl]methanone
CID 175972159
4-[(2R)-2-methylmorpholine-4-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 41247466
(3-bromo-4-iodophenyl)-[(2R)-2-methylmorpholin-4-yl]methanone
CID 172647300
(6-bromonaphthalen-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 115283093
[3,5-bis(trifluoromethyl)phenyl]-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584672
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
(2-methylmorpholin-4-yl)-[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methanone
CID 171361802
(2-methylmorpholin-4-yl)-[3-piperidin-4-yl-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 171361801
(2R)-4-[3-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)benzoyl]morpholine-2-carboxylic acid
CID 129468770

Frequently Asked Questions

What is the IUPAC name of [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The IUPAC name of [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone (CID 172647263) is [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The canonical SMILES for [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is C[C@H]1CN(C(=O)c2cc(I)cc(C(F)(F)F)c2)CCO1.
What is the InChIKey of [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
The InChIKey is LIYREUFEAVYLBN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13F3INO2/c1-8-7-18(2-3-20-8)12(19)9-4-10(13(14,15)16)6-11(17)5-9/h4-6,8H,2-3,7H2,1H3/t8-/m0/s1.
What are the key properties of [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone?
[3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone has a molecular weight of 399.15 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-iodo-5-(trifluoromethyl)phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 172647263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).