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

C13H15F3N2O — CID 18711855

IUPAC[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C13H15F3N2O/c1-8-4-3-7-18(8)12(19)9-5-2-6-10(11(9)17)13(14,15)16/h2,5-6,8H,3-4,7,17H2,1H3
InChIKeyYGRBANWPOXQBTR-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.91
Rot. Bonds1

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

[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (PubChem CID 18711855) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
PubChem CID18711855
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name[2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
SMILESCC1CCCN1C(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C13H15F3N2O/c1-8-4-3-7-18(8)12(19)9-5-2-6-10(11(9)17)13(14,15)16/h2,5-6,8H,3-4,7,17H2,1H3
InChIKeyYGRBANWPOXQBTR-UHFFFAOYSA-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

[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 18711890
[2-fluoro-3-(trifluoromethyl)phenyl]-(2-methylazepan-1-yl)methanone
CID 79883942
[2-amino-3-(trifluoromethyl)phenyl]-(3-methoxypiperidin-1-yl)methanone
CID 102969287
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 172649573
(3-amino-2-methylphenyl)-[(2S)-2-methylpiperidin-1-yl]methanone
CID 40788930
1-[2-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxamide
CID 79884124
[2-(aminomethyl)-3-methylpiperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119597192
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 79883718
(5-amino-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 60974941
(2-hydroxyphenyl)-(2-methylpiperidin-1-yl)methanone
CID 43186537
1-[2-hydroxy-3-(trifluoromethyl)benzoyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 127266189
[(2R)-2-methylpiperidin-1-yl]-naphthalen-1-ylmethanone
CID 13185578

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone (CID 18711855) is [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is CC1CCCN1C(=O)c1cccc(C(F)(F)F)c1N.
What is the InChIKey of [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
The InChIKey is YGRBANWPOXQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-8-4-3-7-18(8)12(19)9-5-2-6-10(11(9)17)13(14,15)16/h2,5-6,8H,3-4,7,17H2,1H3.
What are the key properties of [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone?
[2-amino-3-(trifluoromethyl)phenyl]-(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 [2-amino-3-(trifluoromethyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 18711855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).