(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide

C14H19F2N3O4 — CID 96514822

IUPAC(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])c(OC(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H19F2N3O4/c1-8(12(20)18-14(2,3)4)17-9-5-6-10(19(21)22)11(7-9)23-13(15)16/h5-8,13,17H,1-4H3,(H,18,20)/t8-/m1/s1
InChIKeyKRJJIIQWGOHXNZ-MRVPVSSYSA-N
MW331.32 g/mol
LogP2.91
Rot. Bonds6

About (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide

(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide (PubChem CID 96514822) has the molecular formula C14H19F2N3O4 and a molecular weight of 331.32 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
PubChem CID96514822
Molecular FormulaC14H19F2N3O4
Molecular Weight331.32 g/mol
Exact Mass331.13
IUPAC Name(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])c(OC(F)F)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C14H19F2N3O4/c1-8(12(20)18-14(2,3)4)17-9-5-6-10(19(21)22)11(7-9)23-13(15)16/h5-8,13,17H,1-4H3,(H,18,20)/t8-/m1/s1
InChIKeyKRJJIIQWGOHXNZ-MRVPVSSYSA-N
XLogP2.91
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 52.91
H-Bond Donors ≤ 52
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

(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
CID 95904358
N-tert-butyl-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 78913281
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
2-(4-chlorophenyl)-2-[3-(difluoromethoxy)-4-nitroanilino]ethanol
CID 133445260
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
1-chloro-1-[3-(difluoromethoxy)-4-nitrophenyl]propan-2-one
CID 166641617
N-tert-butyl-2-(3-chloro-4-methoxyanilino)propanamide
CID 43087356
2-(4-bromo-3-fluoroanilino)-N-tert-butylpropanamide
CID 65437707
[3-(difluoromethoxy)-4-nitrophenyl] acetate
CID 91579036
2-(4-nitro-3-propan-2-yloxyanilino)acetic acid
CID 83002908

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide (CID 96514822) is (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide is C[C@@H](Nc1ccc([N+](=O)[O-])c(OC(F)F)c1)C(=O)NC(C)(C)C.
What is the InChIKey of (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide?
The InChIKey is KRJJIIQWGOHXNZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H19F2N3O4/c1-8(12(20)18-14(2,3)4)17-9-5-6-10(19(21)22)11(7-9)23-13(15)16/h5-8,13,17H,1-4H3,(H,18,20)/t8-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide?
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide has a molecular weight of 331.32 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide is sourced from PubChem (CID 96514822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).