N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine

C10H13F2N3O2 — CID 113325462

IUPACN'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F2N3O2/c11-7-5-8(12)10(15(16)17)9(6-7)14-4-2-1-3-13/h5-6,14H,1-4,13H2
InChIKeyNQOOOHDYFGNPBZ-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.02
Rot. Bonds6

About N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine

N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine (PubChem CID 113325462) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
PubChem CID113325462
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC NameN'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H13F2N3O2/c11-7-5-8(12)10(15(16)17)9(6-7)14-4-2-1-3-13/h5-6,14H,1-4,13H2
InChIKeyNQOOOHDYFGNPBZ-UHFFFAOYSA-N
XLogP2.02
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.02
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'-(3,5-difluoro-2-nitrophenyl)propane-1,3-diamine
CID 115507547
3,5-difluoro-2-nitro-N-pentylaniline
CID 113325497
5-(3,5-difluoro-2-nitroanilino)pentanamide
CID 106239018
6-(3,5-difluoro-2-nitroanilino)hexan-1-ol
CID 107848694
N'-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 115509718
2-(3,5-difluoro-2-nitroanilino)ethanesulfonamide
CID 115507734
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836
ethyl 4-(3,5-difluoro-2-nitroanilino)butanoate
CID 115507456
3,5-difluoro-N-(3-methylbutyl)-2-nitroaniline
CID 113325498
3,5-difluoro-2-nitro-N-(2-phenylethyl)aniline
CID 115507690
1-[2-(3,5-difluoro-2-nitroanilino)ethylamino]propan-2-ol
CID 104594423
3,5-difluoro-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 115507698

Frequently Asked Questions

What is the IUPAC name of N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine (CID 113325462) is N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine is NCCCCNc1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine?
The InChIKey is NQOOOHDYFGNPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c11-7-5-8(12)10(15(16)17)9(6-7)14-4-2-1-3-13/h5-6,14H,1-4,13H2.
What are the key properties of N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine?
N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine has a molecular weight of 245.23 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-difluoro-2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 113325462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).