[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

C13H15F3N2O — CID 172649573

IUPAC[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C13H15F3N2O/c1-8-3-2-6-18(8)12(19)9-4-5-10(11(17)7-9)13(14,15)16/h4-5,7-8H,2-3,6,17H2,1H3/t8-/m1/s1
InChIKeyREXUJNAOJYOYCI-MRVPVSSYSA-N
MW272.27 g/mol
LogP2.91
Rot. Bonds1

About [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 172649573) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID172649573
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)c(N)c1
InChIInChI=1S/C13H15F3N2O/c1-8-3-2-6-18(8)12(19)9-4-5-10(11(17)7-9)13(14,15)16/h4-5,7-8H,2-3,6,17H2,1H3/t8-/m1/s1
InChIKeyREXUJNAOJYOYCI-MRVPVSSYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 142238320
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 138911089
[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711855
(4-aminophenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 713107
[4-amino-3-(trifluoromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 62155715
(6-amino-3-pyridinyl)-(2-methylpyrrolidin-1-yl)methanone
CID 62151940
(3-hydroxy-4-iodophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 104629244
(3-amino-5-fluoro-4-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 60861512
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
(4-amino-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 47102376
(3-aminophenyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 119676366
(2-amino-1,3-benzothiazol-6-yl)-(2-methylpyrrolidin-1-yl)methanone
CID 65349298

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 172649573) is [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is C[C@@H]1CCCN1C(=O)c1ccc(C(F)(F)F)c(N)c1.
What is the InChIKey of [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is REXUJNAOJYOYCI-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-8-3-2-6-18(8)12(19)9-4-5-10(11(17)7-9)13(14,15)16/h4-5,7-8H,2-3,6,17H2,1H3/t8-/m1/s1.
What are the key properties of [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 272.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 172649573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).