methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride

C11H13ClF3NO2 — CID 171233377

IUPACmethyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)CC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-3-7(5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyULUWQVCRKGZSCB-FVGYRXGTSA-N
MW283.68 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride

methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride (PubChem CID 171233377) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
PubChem CID171233377
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Namemethyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@@H](N)CC(F)(F)F)c1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-3-7(5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1
InChIKeyULUWQVCRKGZSCB-FVGYRXGTSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoate
CID 66511365
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride (CID 171233377) is methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride is COC(=O)c1cccc([C@@H](N)CC(F)(F)F)c1.Cl.
What is the InChIKey of methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The InChIKey is ULUWQVCRKGZSCB-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-3-7(5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride has a molecular weight of 283.68 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride is sourced from PubChem (CID 171233377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).