(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid

C14H17ClF3NO3 — CID 126642305

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCC1(O)CN[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClNO.C2HF3O2/c1-12(15)7-11(14-8-12)6-9-2-4-10(13)5-3-9;3-2(4,5)1(6)7/h2-5,11,14-15H,6-8H2,1H3;(H,6,7)/t11-,12?;/m0./s1
InChIKeyXNRYZNAMMNDBRJ-YLIVSKOQSA-N
MW339.74 g/mol
LogP2.63
Rot. Bonds2

About (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid

(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid (PubChem CID 126642305) has the molecular formula C14H17ClF3NO3 and a molecular weight of 339.74 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
PubChem CID126642305
Molecular FormulaC14H17ClF3NO3
Molecular Weight339.74 g/mol
Exact Mass339.08
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid
SMILESCC1(O)CN[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16ClNO.C2HF3O2/c1-12(15)7-11(14-8-12)6-9-2-4-10(13)5-3-9;3-2(4,5)1(6)7/h2-5,11,14-15H,6-8H2,1H3;(H,6,7)/t11-,12?;/m0./s1
InChIKeyXNRYZNAMMNDBRJ-YLIVSKOQSA-N
XLogP2.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.74
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid (CID 126642305) is (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid is CC1(O)CN[C@@H](Cc2ccc(Cl)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
The InChIKey is XNRYZNAMMNDBRJ-YLIVSKOQSA-N. The full InChI is InChI=1S/C12H16ClNO.C2HF3O2/c1-12(15)7-11(14-8-12)6-9-2-4-10(13)5-3-9;3-2(4,5)1(6)7/h2-5,11,14-15H,6-8H2,1H3;(H,6,7)/t11-,12?;/m0./s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid?
(5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid has a molecular weight of 339.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-3-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126642305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).