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

C10H13ClFN3O2 — CID 114089224

IUPACN-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c1-14(2)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyYXEMOPRNEGICMJ-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.36
Rot. Bonds5

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

N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine (PubChem CID 114089224) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
PubChem CID114089224
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC NameN-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c1-14(2)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3
InChIKeyYXEMOPRNEGICMJ-UHFFFAOYSA-N
XLogP2.36
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.68
LogP ≤ 52.36
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

4-[2-(dimethylamino)ethylamino]-2-fluoro-5-nitrobenzoic acid
CID 113394182
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966
[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]methanol
CID 122538724
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
1-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]ethanone
CID 98016149
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
4-chloro-5-fluoro-N-[2-(3-methylcyclohexyl)ethyl]-2-nitroaniline
CID 66079352
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine (CID 114089224) is N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine?
The InChIKey is YXEMOPRNEGICMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-14(2)4-3-13-9-5-7(11)8(12)6-10(9)15(16)17/h5-6,13H,3-4H2,1-2H3.
What are the key properties of N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine?
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine has a molecular weight of 261.68 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 114089224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).