N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine

C12H17F2N3O2 — CID 107445129

IUPACN'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H17F2N3O2/c1-12(2,3)16-5-4-15-10-7-11(17(18)19)9(14)6-8(10)13/h6-7,15-16H,4-5H2,1-3H3
InChIKeyRSJRBZBRCSEULT-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.67
Rot. Bonds5

About N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine

N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine (PubChem CID 107445129) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
PubChem CID107445129
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC NameN'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine
SMILESCC(C)(C)NCCNc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H17F2N3O2/c1-12(2,3)16-5-4-15-10-7-11(17(18)19)9(14)6-8(10)13/h6-7,15-16H,4-5H2,1-3H3
InChIKeyRSJRBZBRCSEULT-UHFFFAOYSA-N
XLogP2.67
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N-(4,5-dimethyl-2-nitrophenyl)ethane-1,2-diamine
CID 107445565
2-[(2,4-difluoro-5-nitroanilino)methyl]-2-methylbutan-1-ol
CID 81413065
N-benzyl-2,4-difluoro-5-nitroaniline
CID 43725145
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067
N-[(2,4-difluorophenyl)methyl]-2,4-difluoro-5-nitroaniline
CID 43725093
N-(2,4-difluoro-5-nitrophenyl)propane-1-sulfonamide
CID 60731623
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2,4-difluoro-5-nitroaniline
CID 102833199
2-cyano-N-(2,4-difluoro-5-nitrophenyl)-2-methylbutanamide
CID 114291571
(2S)-2-amino-N-(2,4-difluoro-5-nitrophenyl)-3,3-dimethylbutanamide
CID 61178965
4-[(2,4-difluoro-5-nitroanilino)methyl]benzene-1,2-diol
CID 43725126
N-tert-butyl-2,4-difluoro-5-nitrobenzamide
CID 64592660

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine (CID 107445129) is N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine is CC(C)(C)NCCNc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine?
The InChIKey is RSJRBZBRCSEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-12(2,3)16-5-4-15-10-7-11(17(18)19)9(14)6-8(10)13/h6-7,15-16H,4-5H2,1-3H3.
What are the key properties of N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine?
N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine has a molecular weight of 273.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(2,4-difluoro-5-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 107445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).