N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine

C10H13ClFN3O2 — CID 66079116

IUPACN'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-4-2-1-3-13/h5-6,14H,1-4,13H2
InChIKeyUWVNNAWAOYBQMJ-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.54
Rot. Bonds6

About N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine

N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine (PubChem CID 66079116) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
PubChem CID66079116
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC NameN'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
SMILESNCCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-4-2-1-3-13/h5-6,14H,1-4,13H2
InChIKeyUWVNNAWAOYBQMJ-UHFFFAOYSA-N
XLogP2.54
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.54
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

4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
5-(4,5-dichloro-2-nitroanilino)pentan-1-ol
CID 107318103
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545

Frequently Asked Questions

What is the IUPAC name of N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine?
The IUPAC name of N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine (CID 66079116) is N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine is NCCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine?
The InChIKey is UWVNNAWAOYBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c11-7-5-10(15(16)17)9(6-8(7)12)14-4-2-1-3-13/h5-6,14H,1-4,13H2.
What are the key properties of N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine?
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine has a molecular weight of 261.68 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 66079116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).