ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride

C13H14ClF6NO2 — CID 171208871

IUPACethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C13H13F6NO2.ClH/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19;/h3-5,10H,2,6,20H2,1H3;1H/t10-;/m1./s1
InChIKeyKFZFMABKUQIGGK-HNCPQSOCSA-N
MW365.70 g/mol
LogP4.10
Rot. Bonds4

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

ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride (PubChem CID 171208871) has the molecular formula C13H14ClF6NO2 and a molecular weight of 365.70 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
PubChem CID171208871
Molecular FormulaC13H14ClF6NO2
Molecular Weight365.70 g/mol
Exact Mass365.06
IUPAC Nameethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl
InChIInChI=1S/C13H13F6NO2.ClH/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19;/h3-5,10H,2,6,20H2,1H3;1H/t10-;/m1./s1
InChIKeyKFZFMABKUQIGGK-HNCPQSOCSA-N
XLogP4.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.70
LogP ≤ 54.10
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
methyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate
CID 171249314
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
ethyl (3R)-3-amino-3-[2-(trifluoromethyl)phenyl]propanoate
CID 29059632
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
methyl (3R)-3-amino-3-[5-fluoro-2-(trifluoromethyl)phenyl]propanoate
CID 171249410
ethyl (3R)-3-amino-3-[4-methoxy-2-(trifluoromethyl)phenyl]propanoate
CID 171208180
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
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
ethyl (3R)-3-amino-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propanoate
CID 171209232
ethyl (3S)-3-amino-3-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propanoate
CID 171235799

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride (CID 171208871) is ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1cc(C(F)(F)F)ccc1C(F)(F)F.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
The InChIKey is KFZFMABKUQIGGK-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H13F6NO2.ClH/c1-2-22-11(21)6-10(20)8-5-7(12(14,15)16)3-4-9(8)13(17,18)19;/h3-5,10H,2,6,20H2,1H3;1H/t10-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride?
ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride has a molecular weight of 365.70 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171208871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).