(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

C13H12F4N2O2 — CID 66691683

IUPAC(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11FN2.C2HF3O2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11;3-2(4,5)1(6)7/h1-3,5,8,11,14H,4,7H2;(H,6,7)/t8-,11-;/m1./s1
InChIKeyBZYXORVLLNYLHG-JHQAJZDGSA-N
MW304.24 g/mol
LogP2.63
Rot. Bonds1

About (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid

(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 66691683) has the molecular formula C13H12F4N2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID66691683
Molecular FormulaC13H12F4N2O2
Molecular Weight304.24 g/mol
Exact Mass304.08
IUPAC Name(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H11FN2.C2HF3O2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11;3-2(4,5)1(6)7/h1-3,5,8,11,14H,4,7H2;(H,6,7)/t8-,11-;/m1./s1
InChIKeyBZYXORVLLNYLHG-JHQAJZDGSA-N
XLogP2.63
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzylprop-2-en-1-amine;2,2,2-trifluoroacetic acid
CID 145948158
5-Cyanoisoindoline trifluoroacetate
CID 17986279
(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile
CID 66691684
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66691685
Acetic acid;3,3-difluoro-4-phenylpyrrolidine
CID 67974789
(E)-3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 68907112
3-[(2S,5R)-5-(3,4-difluorophenyl)pyrrolidin-2-yl]prop-2-enoic acid
CID 68907115
3-[4-Fluoro-3-[[[4-(methylamino)cyclohexyl]amino]methyl]phenyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 69165278
4-[(Piperidin-4-ylamino)methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 69279519
N-[(3-fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69288179
N-[(2-fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69288875
N-[(4-fluorophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 69290085

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 66691683) is (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is N#C[C@@H]1CN[C@@H](c2cccc(F)c2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is BZYXORVLLNYLHG-JHQAJZDGSA-N. The full InChI is InChI=1S/C11H11FN2.C2HF3O2/c12-10-3-1-2-9(5-10)11-4-8(6-13)7-14-11;3-2(4,5)1(6)7/h1-3,5,8,11,14H,4,7H2;(H,6,7)/t8-,11-;/m1./s1.
What are the key properties of (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid?
(3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 304.24 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-(3-fluorophenyl)pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66691683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).