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

C10H13ClFN3O2 — CID 113282802

IUPAC1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c1-10(2,13)5-14-8-4-7(12)6(11)3-9(8)15(16)17/h3-4,14H,5,13H2,1-2H3
InChIKeyBQIDXCFVAIAIIS-UHFFFAOYSA-N
MW261.68 g/mol
LogP2.54
Rot. Bonds4

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

1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine (PubChem CID 113282802) has the molecular formula C10H13ClFN3O2 and a molecular weight of 261.68 g/mol. Its IUPAC name is 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
PubChem CID113282802
Molecular FormulaC10H13ClFN3O2
Molecular Weight261.68 g/mol
Exact Mass261.07
IUPAC Name1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
SMILESCC(C)(N)CNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClFN3O2/c1-10(2,13)5-14-8-4-7(12)6(11)3-9(8)15(16)17/h3-4,14H,5,13H2,1-2H3
InChIKeyBQIDXCFVAIAIIS-UHFFFAOYSA-N
XLogP2.54
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 66079116
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CID 106144637
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
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4-chloro-5-fluoro-N-[(2-methylpyrazol-3-yl)methyl]-2-nitroaniline
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4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
3-(4-chloro-5-fluoro-2-nitroanilino)-3-methylpentan-1-ol
CID 106171306
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
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

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The IUPAC name of 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine (CID 113282802) is 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine.
What is the SMILES notation for 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The canonical SMILES for 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine is CC(C)(N)CNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine?
The InChIKey is BQIDXCFVAIAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFN3O2/c1-10(2,13)5-14-8-4-7(12)6(11)3-9(8)15(16)17/h3-4,14H,5,13H2,1-2H3.
What are the key properties of 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine?
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine has a molecular weight of 261.68 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine is sourced from PubChem (CID 113282802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).