(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride

C12H13BrClF3N2O — CID 176508133

IUPAC(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C12H12BrF3N2O.ClH/c13-10-5-7(1-2-9(10)12(14,15)16)11(19)18-4-3-8(17)6-18;/h1-2,5,8H,3-4,6,17H2;1H
InChIKeyBUOVRNSOZVHZRZ-UHFFFAOYSA-N
MW373.60 g/mol
LogP3.06
Rot. Bonds1

About (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride

(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 176508133) has the molecular formula C12H13BrClF3N2O and a molecular weight of 373.60 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID176508133
Molecular FormulaC12H13BrClF3N2O
Molecular Weight373.60 g/mol
Exact Mass371.99
IUPAC Name(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.NC1CCN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)C1
InChIInChI=1S/C12H12BrF3N2O.ClH/c13-10-5-7(1-2-9(10)12(14,15)16)11(19)18-4-3-8(17)6-18;/h1-2,5,8H,3-4,6,17H2;1H
InChIKeyBUOVRNSOZVHZRZ-UHFFFAOYSA-N
XLogP3.06
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
CID 107333170
[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 176508144
(4-aminopiperidin-1-yl)-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119376292
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(3-aminopyrrolidin-1-yl)-(4-fluoro-3-sulfanylphenyl)methanone
CID 107027839
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 176508133) is (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.NC1CCN(C(=O)c2ccc(C(F)(F)F)c(Br)c2)C1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is BUOVRNSOZVHZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O.ClH/c13-10-5-7(1-2-9(10)12(14,15)16)11(19)18-4-3-8(17)6-18;/h1-2,5,8H,3-4,6,17H2;1H.
What are the key properties of (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride?
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 373.60 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 176508133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).