[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride

C12H13ClF4N2O — CID 119934620

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F4N2O.ClH/c13-9-4-7(3-8(5-9)12(14,15)16)11(19)18-2-1-10(17)6-18;/h3-5,10H,1-2,6,17H2;1H/t10-;/m0./s1
InChIKeyOEPXXJVEZQSCHE-PPHPATTJSA-N
MW312.69 g/mol
LogP2.44
Rot. Bonds1

About [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride

[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 119934620) has the molecular formula C12H13ClF4N2O and a molecular weight of 312.69 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID119934620
Molecular FormulaC12H13ClF4N2O
Molecular Weight312.69 g/mol
Exact Mass312.07
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCl.N[C@H]1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C12H12F4N2O.ClH/c13-9-4-7(3-8(5-9)12(14,15)16)11(19)18-2-1-10(17)6-18;/h3-5,10H,1-2,6,17H2;1H/t10-;/m0./s1
InChIKeyOEPXXJVEZQSCHE-PPHPATTJSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-aminopiperidin-1-yl)-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 119377027
(3-aminopyrrolidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119483027
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 119159271
(3-aminopyrrolidin-1-yl)-(3-bromo-5-fluorophenyl)methanone
CID 62067197
2-[1-[3-fluoro-5-(trifluoromethyl)benzoyl]azepan-4-yl]acetic acid
CID 120949981
N-[3-(4-aminopiperidine-1-carbonyl)-5-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119374898
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 120655536
2-amino-1-[4-[3-fluoro-5-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 68777546
[(3R)-3-aminopyrrolidin-1-yl]-(3,5-dihydroxyphenyl)methanone
CID 107705169
[(3R)-3-aminopyrrolidin-1-yl]-(3,4-difluorophenyl)methanone;hydrochloride
CID 119412532
(3-aminopyrrolidin-1-yl)-[3-bromo-4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 176508133

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 119934620) is [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride is Cl.N[C@H]1CCN(C(=O)c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is OEPXXJVEZQSCHE-PPHPATTJSA-N. The full InChI is InChI=1S/C12H12F4N2O.ClH/c13-9-4-7(3-8(5-9)12(14,15)16)11(19)18-2-1-10(17)6-18;/h3-5,10H,1-2,6,17H2;1H/t10-;/m0./s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride?
[(3S)-3-aminopyrrolidin-1-yl]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 312.69 g/mol, XLogP of 2.44, 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]-[3-fluoro-5-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119934620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).