ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate

C15H18F2N2O5 — CID 71743032

IUPACethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18F2N2O5/c1-4-23-12(20)15(16,17)14(18)8-13(2,3)24-11-6-5-9(19(21)22)7-10(11)14/h5-7H,4,8,18H2,1-3H3/t14-/m1/s1
InChIKeyNJHAPKBZDAJAAY-CQSZACIVSA-N
MW344.31 g/mol
LogP2.51
Rot. Bonds4

About ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate

ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate (PubChem CID 71743032) has the molecular formula C15H18F2N2O5 and a molecular weight of 344.31 g/mol. Its IUPAC name is ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
PubChem CID71743032
Molecular FormulaC15H18F2N2O5
Molecular Weight344.31 g/mol
Exact Mass344.12
IUPAC Nameethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)[C@@]1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C15H18F2N2O5/c1-4-23-12(20)15(16,17)14(18)8-13(2,3)24-11-6-5-9(19(21)22)7-10(11)14/h5-7H,4,8,18H2,1-3H3/t14-/m1/s1
InChIKeyNJHAPKBZDAJAAY-CQSZACIVSA-N
XLogP2.51
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-amino-2,2-dimethyl-6-nitro-3H-chromene-4-carboxylate
CID 82046219
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
ethyl 2-[(1R)-1-(tert-butylsulfinylamino)-6-nitro-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059332
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl 2-(2-chloro-4-nitrophenoxy)-2,2-difluoroacetate
CID 66453060
ethyl 2-[4-nitro-2-(trifluoromethoxy)phenyl]acetate
CID 171028760
ethyl (3R)-3-amino-2,2-difluoro-3-(4-nitrophenyl)propanoate
CID 171238892
ethyl 4-(2-methyl-4-nitrophenyl)but-3-ynoate
CID 170471708

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate (CID 71743032) is ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)[C@@]1(N)CC(C)(C)Oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate?
The InChIKey is NJHAPKBZDAJAAY-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F2N2O5/c1-4-23-12(20)15(16,17)14(18)8-13(2,3)24-11-6-5-9(19(21)22)7-10(11)14/h5-7H,4,8,18H2,1-3H3/t14-/m1/s1.
What are the key properties of ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate?
ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate has a molecular weight of 344.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4R)-4-amino-2,2-dimethyl-6-nitro-3H-chromen-4-yl]-2,2-difluoroacetate is sourced from PubChem (CID 71743032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).