methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

C11H13ClF3NO3 — CID 42957249

IUPACmethyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
InChIKeyOBORESBJWJFYMZ-UHFFFAOYSA-N
MW299.68 g/mol
LogP2.57
Rot. Bonds4

About methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride

methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (PubChem CID 42957249) has the molecular formula C11H13ClF3NO3 and a molecular weight of 299.68 g/mol. Its IUPAC name is methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
PubChem CID42957249
Molecular FormulaC11H13ClF3NO3
Molecular Weight299.68 g/mol
Exact Mass299.05
IUPAC Namemethyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(OC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H
InChIKeyOBORESBJWJFYMZ-UHFFFAOYSA-N
XLogP2.57
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 29059481
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468
methyl 5-amino-5-[4-(trifluoromethoxy)phenyl]pentanoate
CID 60861488
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-(4-aminopentanoylamino)-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 120560793
methyl 2-amino-2-[4-(trifluoromethoxy)phenyl]acetate;hydrochloride
CID 68701714
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride (CID 42957249) is methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is COC(=O)CC(N)c1ccc(OC(F)(F)F)cc1.Cl.
What is the InChIKey of methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
The InChIKey is OBORESBJWJFYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3.ClH/c1-17-10(16)6-9(15)7-2-4-8(5-3-7)18-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H.
What are the key properties of methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride?
methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride has a molecular weight of 299.68 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-[4-(trifluoromethoxy)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 42957249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).