N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C13H19F2N3O2 — CID 103828442

IUPACN-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19F2N3O2/c1-9(2)17(3)6-4-5-16-13-11(14)7-10(18(19)20)8-12(13)15/h7-9,16H,4-6H2,1-3H3
InChIKeyCQRNAONXLOJRQC-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.02
Rot. Bonds7

About N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 103828442) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID103828442
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC NameN-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCC(C)N(C)CCCNc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H19F2N3O2/c1-9(2)17(3)6-4-5-16-13-11(14)7-10(18(19)20)8-12(13)15/h7-9,16H,4-6H2,1-3H3
InChIKeyCQRNAONXLOJRQC-UHFFFAOYSA-N
XLogP3.02
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.02
H-Bond Donors ≤ 51
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

2,6-difluoro-N-(4-methoxybutyl)-4-nitroaniline
CID 103828455
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
N-(3,3-dimethylbutyl)-2,6-difluoro-4-nitroaniline
CID 114048007
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
N-(3-methoxy-5-nitrophenyl)-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 80724901
2-N-cyclopropyl-1-N-(2,6-difluoro-4-nitrophenyl)-2-N-methylpropane-1,2-diamine
CID 103828575
N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327
N-tert-butyl-3-(2,6-difluoro-4-nitroanilino)propanamide
CID 103828577
2-[2-(2,6-difluoro-4-nitroanilino)ethoxy]acetic acid
CID 114048045
N-cyclopropyl-4-(2,6-difluoro-4-nitroanilino)butanamide
CID 86780542

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 103828442) is N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CC(C)N(C)CCCNc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is CQRNAONXLOJRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-9(2)17(3)6-4-5-16-13-11(14)7-10(18(19)20)8-12(13)15/h7-9,16H,4-6H2,1-3H3.
What are the key properties of N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 287.31 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluoro-4-nitrophenyl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 103828442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).