[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone

C12H12BrF3N2O — CID 107333170

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
SMILESN[C@H]1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H12BrF3N2O/c13-7-1-2-9(10(5-7)12(14,15)16)11(19)18-4-3-8(17)6-18/h1-2,5,8H,3-4,6,17H2/t8-/m0/s1
InChIKeyYCJWXMHBNNOSOT-QMMMGPOBSA-N
MW337.14 g/mol
LogP2.64
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone (PubChem CID 107333170) has the molecular formula C12H12BrF3N2O and a molecular weight of 337.14 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
PubChem CID107333170
Molecular FormulaC12H12BrF3N2O
Molecular Weight337.14 g/mol
Exact Mass336.01
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone
SMILESN[C@H]1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1
InChIInChI=1S/C12H12BrF3N2O/c13-7-1-2-9(10(5-7)12(14,15)16)11(19)18-4-3-8(17)6-18/h1-2,5,8H,3-4,6,17H2/t8-/m0/s1
InChIKeyYCJWXMHBNNOSOT-QMMMGPOBSA-N
XLogP2.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-bromo-2-(trifluoromethyl)phenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 103925368
[4-bromo-2-(trifluoromethyl)phenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 107332950
[4-bromo-2-(trifluoromethyl)phenyl]-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107332977
[(3R)-3-aminopyrrolidin-1-yl]-(4-bromo-2-methylphenyl)methanone
CID 81470129
(3-aminopyrrolidin-1-yl)-(4-bromo-2-chlorophenyl)methanone
CID 62068423
[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
1-[4-bromo-2-(trifluoromethyl)benzoyl]piperidine-4-carbonitrile
CID 103925258
[4-bromo-2-(trifluoromethyl)phenyl]-(4,4-dimethylpiperidin-1-yl)methanone
CID 107332906
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
[4-bromo-2-(trifluoromethyl)phenyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103925345
(3-aminopyrrolidin-1-yl)-(4-bromo-2-propan-2-yloxyphenyl)methanone
CID 119482640

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone (CID 107333170) is [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone is N[C@H]1CCN(C(=O)c2ccc(Br)cc2C(F)(F)F)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is YCJWXMHBNNOSOT-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12BrF3N2O/c13-7-1-2-9(10(5-7)12(14,15)16)11(19)18-4-3-8(17)6-18/h1-2,5,8H,3-4,6,17H2/t8-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 337.14 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[4-bromo-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 107333170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).