ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate

C18H20F2N2O2 — CID 171240145

IUPACethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C18H20F2N2O2/c1-2-24-17(23)18(19,20)16(21)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,22H,2,12,21H2,1H3/t16-/m1/s1
InChIKeyPJXSGVLKUBGFER-MRXNPFEDSA-N
MW334.37 g/mol
LogP3.50
Rot. Bonds7

About ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate

ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate (PubChem CID 171240145) has the molecular formula C18H20F2N2O2 and a molecular weight of 334.37 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
PubChem CID171240145
Molecular FormulaC18H20F2N2O2
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Nameethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C18H20F2N2O2/c1-2-24-17(23)18(19,20)16(21)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,22H,2,12,21H2,1H3/t16-/m1/s1
InChIKeyPJXSGVLKUBGFER-MRXNPFEDSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid
CID 171245565
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
4-[(1S)-1-amino-3-ethoxy-2,2-difluoro-3-oxopropyl]benzoic acid;hydrochloride
CID 171245566
ethyl (3S)-3-amino-3-(4-tert-butylphenyl)-2,2-difluoropropanoate;hydrochloride
CID 171246981
ethyl (3S)-3-amino-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
CID 171251286
ethyl (3S)-3-amino-3-(4-ethoxyphenyl)-2,2-difluoropropanoate
CID 171246535
(3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropan-1-ol
CID 171240157
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methoxyphenyl)propanoate
CID 171239890
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl (3R)-3-amino-2,2-difluoro-3-naphthalen-2-ylpropanoate;hydrochloride
CID 171240057

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate (CID 171240145) is ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)[C@H](N)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate?
The InChIKey is PJXSGVLKUBGFER-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20F2N2O2/c1-2-24-17(23)18(19,20)16(21)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11,16,22H,2,12,21H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate?
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate has a molecular weight of 334.37 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate is sourced from PubChem (CID 171240145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).