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

C12H12ClF6NO2 — CID 171245726

IUPACmethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H11F6NO2.ClH/c1-21-10(20)5-9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18;/h2-4,9H,5,19H2,1H3;1H/t9-;/m1./s1
InChIKeyBVBNTQXHCZBOTR-SBSPUUFOSA-N
MW351.67 g/mol
LogP3.71
Rot. Bonds3

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

methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171245726) has the molecular formula C12H12ClF6NO2 and a molecular weight of 351.67 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171245726
Molecular FormulaC12H12ClF6NO2
Molecular Weight351.67 g/mol
Exact Mass351.05
IUPAC Namemethyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H11F6NO2.ClH/c1-21-10(20)5-9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18;/h2-4,9H,5,19H2,1H3;1H/t9-;/m1./s1
InChIKeyBVBNTQXHCZBOTR-SBSPUUFOSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171242048
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl 3-amino-3-(3,5-difluorophenyl)propanoate;hydrochloride
CID 171158674
ethyl 3-amino-3-[3-bromo-5-(trifluoromethyl)phenyl]propanoate
CID 130177157
methyl (3S)-3-amino-3-(3,5-dibromophenyl)propanoate;hydrochloride
CID 171244280
methyl (3S)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171240523
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
methyl (3R)-3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoate
CID 79020632
methyl 3-[3,5-bis(trifluoromethyl)phenyl]-4-nitropentanoate
CID 86603441
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171245726) is methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride is COC(=O)C[C@@H](N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is BVBNTQXHCZBOTR-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H11F6NO2.ClH/c1-21-10(20)5-9(19)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18;/h2-4,9H,5,19H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 351.67 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171245726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).