(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride

C12H12ClF6NO2S — CID 46838904

IUPAC(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.N[C@](CS)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F6NO2S.ClH/c13-11(14,15)7-1-6(2-8(3-7)12(16,17)18)4-10(19,5-22)9(20)21;/h1-3,22H,4-5,19H2,(H,20,21);1H/t10-;/m0./s1
InChIKeyGYVRNAJANMZERQ-PPHPATTJSA-N
MW383.74 g/mol
LogP3.40
Rot. Bonds4

About (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride

(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride (PubChem CID 46838904) has the molecular formula C12H12ClF6NO2S and a molecular weight of 383.74 g/mol. Its IUPAC name is (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
PubChem CID46838904
Molecular FormulaC12H12ClF6NO2S
Molecular Weight383.74 g/mol
Exact Mass383.02
IUPAC Name(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride
SMILESCl.N[C@](CS)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H11F6NO2S.ClH/c13-11(14,15)7-1-6(2-8(3-7)12(16,17)18)4-10(19,5-22)9(20)21;/h1-3,22H,4-5,19H2,(H,20,21);1H/t10-;/m0./s1
InChIKeyGYVRNAJANMZERQ-PPHPATTJSA-N
XLogP3.40
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.74
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-hydroxypropanedioic acid
CID 139684663
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
1,2-bis[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 172768218
(2S)-2-amino-2-(hydroxymethyl)-3-sulfanylpropanoic acid
CID 87481343
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
N-(2-aminoethyl)-2-[3,5-bis(trifluoromethyl)phenyl]acetamide
CID 130381501
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,4-dioxan-2-yloxy)propanedioic acid
CID 139684661
1-ethyl-3,5-bis(trifluoromethyl)benzene;methanamine
CID 142869600
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride?
The IUPAC name of (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride (CID 46838904) is (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride.
What is the SMILES notation for (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride?
The canonical SMILES for (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride is Cl.N[C@](CS)(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride?
The InChIKey is GYVRNAJANMZERQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H11F6NO2S.ClH/c13-11(14,15)7-1-6(2-8(3-7)12(16,17)18)4-10(19,5-22)9(20)21;/h1-3,22H,4-5,19H2,(H,20,21);1H/t10-;/m0./s1.
What are the key properties of (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride?
(2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride has a molecular weight of 383.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-sulfanylpropanoic acid;hydrochloride is sourced from PubChem (CID 46838904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).