[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

C12H15ClF3NO3S — CID 154890156

IUPAC[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1sccc1Cl
InChIInChI=1S/C10H14ClNOS.C2HF3O2/c11-9-3-5-14-10(9)6-12-4-1-2-8(12)7-13;3-2(4,5)1(6)7/h3,5,8,13H,1-2,4,6-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyDSZGFHLYMMDMCX-QRPNPIFTSA-N
MW345.77 g/mol
LogP2.99
Rot. Bonds3

About [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid

[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 154890156) has the molecular formula C12H15ClF3NO3S and a molecular weight of 345.77 g/mol. Its IUPAC name is [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
PubChem CID154890156
Molecular FormulaC12H15ClF3NO3S
Molecular Weight345.77 g/mol
Exact Mass345.04
IUPAC Name[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1sccc1Cl
InChIInChI=1S/C10H14ClNOS.C2HF3O2/c11-9-3-5-14-10(9)6-12-4-1-2-8(12)7-13;3-2(4,5)1(6)7/h3,5,8,13H,1-2,4,6-7H2;(H,6,7)/t8-;/m0./s1
InChIKeyDSZGFHLYMMDMCX-QRPNPIFTSA-N
XLogP2.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.77
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid (CID 154890156) is [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OC[C@@H]1CCCN1Cc1sccc1Cl.
What is the InChIKey of [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is DSZGFHLYMMDMCX-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H14ClNOS.C2HF3O2/c11-9-3-5-14-10(9)6-12-4-1-2-8(12)7-13;3-2(4,5)1(6)7/h3,5,8,13H,1-2,4,6-7H2;(H,6,7)/t8-;/m0./s1.
What are the key properties of [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid?
[(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 345.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3-chlorothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154890156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).