methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride

C11H13ClF3NO2 — CID 171212679

IUPACmethyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-7(3-5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m1./s1
InChIKeyDNLMUSPUKLKNAX-SBSPUUFOSA-N
MW283.68 g/mol
LogP2.85
Rot. Bonds3

About methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride

methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride (PubChem CID 171212679) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
PubChem CID171212679
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Namemethyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc([C@H](N)CC(F)(F)F)cc1.Cl
InChIInChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-7(3-5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m1./s1
InChIKeyDNLMUSPUKLKNAX-SBSPUUFOSA-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 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoic acid;hydrochloride
CID 171198138
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
CID 171232285
methyl 4-[(1R)-1-amino-4-hydroxybutyl]benzoate;hydrochloride
CID 171212703
methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-[4-(1,2-diaminoethyl)phenyl]benzoate
CID 170894742
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[(1R)-1,5-diaminopentyl]benzoate
CID 171212670
(1S)-3,3,3-trifluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine;hydrochloride
CID 171227274
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride (CID 171212679) is methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride is COC(=O)c1ccc([C@H](N)CC(F)(F)F)cc1.Cl.
What is the InChIKey of methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
The InChIKey is DNLMUSPUKLKNAX-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H12F3NO2.ClH/c1-17-10(16)8-4-2-7(3-5-8)9(15)6-11(12,13)14;/h2-5,9H,6,15H2,1H3;1H/t9-;/m1./s1.
What are the key properties of methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride?
methyl 4-[(1R)-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 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride is sourced from PubChem (CID 171212679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).