ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride

C11H12Cl2F2N2O4 — CID 171241739

IUPACethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H11ClF2N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)6-3-4-7(12)8(5-6)16(18)19;/h3-5,9H,2,15H2,1H3;1H/t9-;/m1./s1
InChIKeyBNHVMSKGEBVKKU-SBSPUUFOSA-N
MW345.13 g/mol
LogP2.87
Rot. Bonds5

About ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride

ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride (PubChem CID 171241739) has the molecular formula C11H12Cl2F2N2O4 and a molecular weight of 345.13 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
PubChem CID171241739
Molecular FormulaC11H12Cl2F2N2O4
Molecular Weight345.13 g/mol
Exact Mass344.01
IUPAC Nameethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride
SMILESCCOC(=O)C(F)(F)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl
InChIInChI=1S/C11H11ClF2N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)6-3-4-7(12)8(5-6)16(18)19;/h3-5,9H,2,15H2,1H3;1H/t9-;/m1./s1
InChIKeyBNHVMSKGEBVKKU-SBSPUUFOSA-N
XLogP2.87
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.13
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-amino-2,2-difluoro-3-(4-methyl-3-nitrophenyl)propanoate
CID 171248680
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)propanoate;hydrochloride
CID 171206368
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
(3S)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171248472
(3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropan-1-ol;hydrochloride
CID 171241749
ethyl (3S)-3-amino-3-(5-chloro-2-nitrophenyl)-2,2-difluoropropanoate
CID 171248480
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3R)-3-amino-2,2-difluoro-3-(3-nitrophenyl)propanoate
CID 171238801
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
ethyl (3S)-3-amino-2,2-difluoro-3-(5-nitrothiophen-3-yl)propanoate;hydrochloride
CID 171251949
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate;hydrochloride
CID 171247769

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride (CID 171241739) is ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride is CCOC(=O)C(F)(F)[C@H](N)c1ccc(Cl)c([N+](=O)[O-])c1.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride?
The InChIKey is BNHVMSKGEBVKKU-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H11ClF2N2O4.ClH/c1-2-20-10(17)11(13,14)9(15)6-3-4-7(12)8(5-6)16(18)19;/h3-5,9H,2,15H2,1H3;1H/t9-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride?
ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride has a molecular weight of 345.13 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(4-chloro-3-nitrophenyl)-2,2-difluoropropanoate;hydrochloride is sourced from PubChem (CID 171241739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).