[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone

C13H13F4NO2 — CID 103532722

IUPAC[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C13H13F4NO2/c1-20-8-5-6-18(7-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3
InChIKeyCKYFXJYJTXDXLO-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.71
Rot. Bonds2

About [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone

[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone (PubChem CID 103532722) has the molecular formula C13H13F4NO2 and a molecular weight of 291.24 g/mol. Its IUPAC name is [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
PubChem CID103532722
Molecular FormulaC13H13F4NO2
Molecular Weight291.24 g/mol
Exact Mass291.09
IUPAC Name[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone
SMILESCOC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C13H13F4NO2/c1-20-8-5-6-18(7-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3
InChIKeyCKYFXJYJTXDXLO-UHFFFAOYSA-N
XLogP2.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-amino-3-(trifluoromethyl)phenyl]-(3-methoxypiperidin-1-yl)methanone
CID 102969287
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
[4-amino-2-(trifluoromethyl)phenyl]-[(3S)-3-methoxypyrrolidin-1-yl]methanone
CID 164558687
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylmorpholin-4-yl)methanone
CID 79885901
[4-(3-aminopropoxy)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86778691
[4-(ethylaminomethyl)piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 84587279
tetradecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91742573
tridecyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91741958
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 99848583
(3-bromo-2-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103533814
(2-bromo-3-methylphenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 107982633

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The IUPAC name of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone (CID 103532722) is [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone is COC1CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
The InChIKey is CKYFXJYJTXDXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO2/c1-20-8-5-6-18(7-8)12(19)9-3-2-4-10(11(9)14)13(15,16)17/h2-4,8H,5-7H2,1H3.
What are the key properties of [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone?
[2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone has a molecular weight of 291.24 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(trifluoromethyl)phenyl]-(3-methoxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 103532722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).