[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

C12H13F3N2O2 — CID 63754525

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESNCC1CCCN1C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H13F3N2O2/c13-8-4-7(9(14)11(18)10(8)15)12(19)17-3-1-2-6(17)5-16/h4,6,18H,1-3,5,16H2
InChIKeyUFCHAYZHZLEFKI-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.37
Rot. Bonds2

About [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone

[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (PubChem CID 63754525) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
PubChem CID63754525
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
SMILESNCC1CCCN1C(=O)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C12H13F3N2O2/c13-8-4-7(9(14)11(18)10(8)15)12(19)17-3-1-2-6(17)5-16/h4,6,18H,1-3,5,16H2
InChIKeyUFCHAYZHZLEFKI-UHFFFAOYSA-N
XLogP1.37
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bromoethyl)piperidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 80659134
[2-(aminomethyl)pyrrolidin-1-yl]-(2,5-difluorophenyl)methanone;hydrochloride
CID 119631884
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone;hydrochloride
CID 119468475
[2-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-2-fluorophenyl)methanone;hydrochloride
CID 119631398
[2-(aminomethyl)piperidin-1-yl]-(2,4-dichloro-5-fluorophenyl)methanone;hydrochloride
CID 119466333
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
N-[3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4-fluorophenyl]acetamide;hydrochloride
CID 119631292
(3-hydroxypiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 43502669
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 124576168

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone (CID 63754525) is [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is NCC1CCCN1C(=O)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
The InChIKey is UFCHAYZHZLEFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c13-8-4-7(9(14)11(18)10(8)15)12(19)17-3-1-2-6(17)5-16/h4,6,18H,1-3,5,16H2.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone has a molecular weight of 274.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone is sourced from PubChem (CID 63754525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).