[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C13H15F3N2O3 — CID 107209973

IUPAC[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC[C@@H]2CO)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)21-11-4-3-8(6-10(11)17)12(20)18-5-1-2-9(18)7-19/h3-4,6,9,19H,1-2,5,7,17H2/t9-/m1/s1
InChIKeyFVAAREJVFNOPNR-SECBINFHSA-N
MW304.27 g/mol
LogP1.76
Rot. Bonds3

About [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 107209973) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID107209973
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCC[C@@H]2CO)ccc1OC(F)(F)F
InChIInChI=1S/C13H15F3N2O3/c14-13(15,16)21-11-4-3-8(6-10(11)17)12(20)18-5-1-2-9(18)7-19/h3-4,6,9,19H,1-2,5,7,17H2/t9-/m1/s1
InChIKeyFVAAREJVFNOPNR-SECBINFHSA-N
XLogP1.76
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61411281
(3-amino-4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 61094073
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
(4-amino-3-methoxyphenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210005
(3-hydroxy-4-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79726071
(4-amino-3-methoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 104782453
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-methoxy-3-(trifluoromethyl)phenyl]phenyl]methanone
CID 118762871
(4-hydroxy-3-methoxyphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 110473392
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
(3-amino-4-ethoxyphenyl)-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 61091912
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 107209973) is [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is Nc1cc(C(=O)N2CCC[C@@H]2CO)ccc1OC(F)(F)F.
What is the InChIKey of [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FVAAREJVFNOPNR-SECBINFHSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c14-13(15,16)21-11-4-3-8(6-10(11)17)12(20)18-5-1-2-9(18)7-19/h3-4,6,9,19H,1-2,5,7,17H2/t9-/m1/s1.
What are the key properties of [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
[3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 304.27 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethoxy)phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 107209973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).