[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride

C13H16ClF3N2O — CID 172646296

IUPAC[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCN[C@@H]1CCN(C(=O)c2ccccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H15F3N2O.ClH/c1-17-9-6-7-18(8-9)12(19)10-4-2-3-5-11(10)13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H/t9-;/m1./s1
InChIKeyVOJNEXMIJQJPGA-SBSPUUFOSA-N
MW308.73 g/mol
LogP2.56
Rot. Bonds2

About [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride

[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride (PubChem CID 172646296) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
PubChem CID172646296
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
SMILESCN[C@@H]1CCN(C(=O)c2ccccc2C(F)(F)F)C1.Cl
InChIInChI=1S/C13H15F3N2O.ClH/c1-17-9-6-7-18(8-9)12(19)10-4-2-3-5-11(10)13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H/t9-;/m1./s1
InChIKeyVOJNEXMIJQJPGA-SBSPUUFOSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119410283
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
CID 172646299
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
(4-aminopiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 86276608
(4-chloropiperidin-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 63391010
methyl 2-[(3S)-1-[2-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982155
N-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-2-(trifluoromethyl)benzamide;hydrochloride
CID 119489961
methyl (3R)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylate
CID 97355286
2-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549236
(4-methylazepan-1-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 84581077
[4-fluoro-3-(trifluoromethyl)phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81467076
3-methoxy-N-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]propanamide
CID 108556215

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride (CID 172646296) is [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride is CN[C@@H]1CCN(C(=O)c2ccccc2C(F)(F)F)C1.Cl.
What is the InChIKey of [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
The InChIKey is VOJNEXMIJQJPGA-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H15F3N2O.ClH/c1-17-9-6-7-18(8-9)12(19)10-4-2-3-5-11(10)13(14,15)16;/h2-5,9,17H,6-8H2,1H3;1H/t9-;/m1./s1.
What are the key properties of [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride?
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride has a molecular weight of 308.73 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(methylamino)pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 172646296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).