methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate

C12H11F6NO2 — CID 171249314

IUPACmethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-21-10(20)5-9(19)7-4-6(11(13,14)15)2-3-8(7)12(16,17)18/h2-4,9H,5,19H2,1H3/t9-/m1/s1
InChIKeyFQIFWEUGEYRHPQ-SECBINFHSA-N
MW315.21 g/mol
LogP3.29
Rot. Bonds3

About methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate

methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate (PubChem CID 171249314) has the molecular formula C12H11F6NO2 and a molecular weight of 315.21 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
PubChem CID171249314
Molecular FormulaC12H11F6NO2
Molecular Weight315.21 g/mol
Exact Mass315.07
IUPAC Namemethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C12H11F6NO2/c1-21-10(20)5-9(19)7-4-6(11(13,14)15)2-3-8(7)12(16,17)18/h2-4,9H,5,19H2,1H3/t9-/m1/s1
InChIKeyFQIFWEUGEYRHPQ-SECBINFHSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171228454
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171208871
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
methyl (3S)-3-amino-3-[2-hydroxy-5-(trifluoromethyl)phenyl]propanoate
CID 171254727
methyl (3R)-3-amino-3-[2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171249573
methyl (3R)-3-amino-3-[3-(trifluoromethyl)phenyl]propanoate
CID 29059445
methyl (3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171249317
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171251442
methyl (3R)-3-amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171245726
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
(1R)-1-[2,5-bis(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171208837
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate (CID 171249314) is methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate is COC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
The InChIKey is FQIFWEUGEYRHPQ-SECBINFHSA-N. The full InChI is InChI=1S/C12H11F6NO2/c1-21-10(20)5-9(19)7-4-6(11(13,14)15)2-3-8(7)12(16,17)18/h2-4,9H,5,19H2,1H3/t9-/m1/s1.
What are the key properties of methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate?
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate has a molecular weight of 315.21 g/mol, XLogP of 3.29, 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-[2,5-bis(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171249314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).