N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide

C17H16ClF2N3O3 — CID 55558194

IUPACN-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H16ClF2N3O3/c1-10(22(2)9-11-3-5-14(19)15(20)7-11)17(24)21-16-6-4-12(23(25)26)8-13(16)18/h3-8,10H,9H2,1-2H3,(H,21,24)
InChIKeyFRLCFNLZVRTSNG-UHFFFAOYSA-N
MW383.78 g/mol
LogP3.99
Rot. Bonds6

About N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide

N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide (PubChem CID 55558194) has the molecular formula C17H16ClF2N3O3 and a molecular weight of 383.78 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
PubChem CID55558194
Molecular FormulaC17H16ClF2N3O3
Molecular Weight383.78 g/mol
Exact Mass383.08
IUPAC NameN-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
SMILESCC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H16ClF2N3O3/c1-10(22(2)9-11-3-5-14(19)15(20)7-11)17(24)21-16-6-4-12(23(25)26)8-13(16)18/h3-8,10H,9H2,1-2H3,(H,21,24)
InChIKeyFRLCFNLZVRTSNG-UHFFFAOYSA-N
XLogP3.99
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.78
LogP ≤ 53.99
H-Bond Donors ≤ 51
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

N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55557683
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
N-(2-chloro-5-nitrophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168198
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
N-(2-chloro-4-fluorophenyl)-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 51168197
N-(2-chloro-4-nitrophenyl)-2-[cyclohexyl(methyl)amino]propanamide
CID 3400010
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
(2R)-2-[(3-chlorophenyl)methyl-methylamino]-N-(2,3,4-trifluorophenyl)propanamide
CID 9251072

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide (CID 55558194) is N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide is CC(C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide?
The InChIKey is FRLCFNLZVRTSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2N3O3/c1-10(22(2)9-11-3-5-14(19)15(20)7-11)17(24)21-16-6-4-12(23(25)26)8-13(16)18/h3-8,10H,9H2,1-2H3,(H,21,24).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide?
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide has a molecular weight of 383.78 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 55558194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).