2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine

C13H17F2N3O2 — CID 103828575

IUPAC2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
SMILESCC(CNc1c(F)cc([N+](=O)[O-])cc1F)N(C)C1CC1
InChIInChI=1S/C13H17F2N3O2/c1-8(17(2)9-3-4-9)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h5-6,8-9,16H,3-4,7H2,1-2H3
InChIKeyGQHBOBPOXZUAEB-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.77
Rot. Bonds6

About 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine

2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine (PubChem CID 103828575) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
PubChem CID103828575
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
SMILESCC(CNc1c(F)cc([N+](=O)[O-])cc1F)N(C)C1CC1
InChIInChI=1S/C13H17F2N3O2/c1-8(17(2)9-3-4-9)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h5-6,8-9,16H,3-4,7H2,1-2H3
InChIKeyGQHBOBPOXZUAEB-UHFFFAOYSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.77
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

1-N-(4-chloro-2-nitrophenyl)-2-N-cyclopropyl-2-N-methylpropane-1,2-diamine
CID 103080726
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103828442
2,6-difluoro-N-[(2-methylcyclopropyl)methyl]-4-nitroaniline
CID 103828448
N-[2-[cyclopropyl(methyl)amino]propyl]-5-hydroxy-2-nitrobenzamide
CID 107363049
2-N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-5-iodobenzene-1,2-diamine
CID 114133046
2,6-difluoro-N-hexan-2-yl-4-nitroaniline
CID 114048000
N-(2-cyclopropylpropan-2-yl)-2,6-difluoro-4-nitroaniline
CID 103828666
4-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130583
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
2-[(2,6-difluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103828663
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
CID 103847000

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine?
The IUPAC name of 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine (CID 103828575) is 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine is CC(CNc1c(F)cc([N+](=O)[O-])cc1F)N(C)C1CC1.
What is the InChIKey of 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine?
The InChIKey is GQHBOBPOXZUAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-8(17(2)9-3-4-9)7-16-13-11(14)5-10(18(19)20)6-12(13)15/h5-6,8-9,16H,3-4,7H2,1-2H3.
What are the key properties of 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine?
2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine has a molecular weight of 285.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine is sourced from PubChem (CID 103828575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).