[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

C18H20F2N3O4+ — CID 8517269

IUPAC[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3O4/c1-12(17(24)21-15-5-3-4-6-16(15)23(25)26)22(2)11-13-7-9-14(10-8-13)27-18(19)20/h3-10,12,18H,11H2,1-2H3,(H,21,24)/p+1/t12-/m1/s1
InChIKeyHRGWTOJVLLGYLB-GFCCVEGCSA-O
MW380.37 g/mol
LogP2.24
Rot. Bonds8

About [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium

[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 8517269) has the molecular formula C18H20F2N3O4+ and a molecular weight of 380.37 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID8517269
Molecular FormulaC18H20F2N3O4+
Molecular Weight380.37 g/mol
Exact Mass380.14
IUPAC Name[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
SMILESC[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C18H19F2N3O4/c1-12(17(24)21-15-5-3-4-6-16(15)23(25)26)22(2)11-13-7-9-14(10-8-13)27-18(19)20/h3-10,12,18H,11H2,1-2H3,(H,21,24)/p+1/t12-/m1/s1
InChIKeyHRGWTOJVLLGYLB-GFCCVEGCSA-O
XLogP2.24
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 8517202
2-(4-ethoxyphenoxy)-N-(2-nitrophenyl)propanamide
CID 53267271
methyl-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 9302700
(2S)-N-(2-nitrophenyl)-2-(4-phenylphenoxy)propanamide
CID 7212772
2-(4-bromophenoxy)-N-(2-nitrophenyl)propanamide
CID 2953745
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methyl-3-(2-nitroanilino)propanamide
CID 51328603
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (2S)-2-phenoxypropanoate
CID 7833634
(4-tert-butylphenyl)methyl-[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8516007
ethyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]-(thiophen-2-ylmethyl)azanium
CID 8718537

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium (CID 8517269) is [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+](C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is HRGWTOJVLLGYLB-GFCCVEGCSA-O. The full InChI is InChI=1S/C18H19F2N3O4/c1-12(17(24)21-15-5-3-4-6-16(15)23(25)26)22(2)11-13-7-9-14(10-8-13)27-18(19)20/h3-10,12,18H,11H2,1-2H3,(H,21,24)/p+1/t12-/m1/s1.
What are the key properties of [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium?
[4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 380.37 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl]methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 8517269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).