N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine

C13H19F2N3O2 — CID 63736515

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H19F2N3O2/c1-17(2)8-4-3-7-16-12-6-5-10(18(19)20)9-11(12)13(14)15/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyASXABEGCRCJJNV-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.29
Rot. Bonds8

About N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine

N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 63736515) has the molecular formula C13H19F2N3O2 and a molecular weight of 287.31 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID63736515
Molecular FormulaC13H19F2N3O2
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCN(C)CCCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C13H19F2N3O2/c1-17(2)8-4-3-7-16-12-6-5-10(18(19)20)9-11(12)13(14)15/h5-6,9,13,16H,3-4,7-8H2,1-2H3
InChIKeyASXABEGCRCJJNV-UHFFFAOYSA-N
XLogP3.29
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.29
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

N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
N-(2-iodo-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 66094909
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
N-(2-cyclopentyloxyethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63828426

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine (CID 63736515) is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine is CN(C)CCCCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is ASXABEGCRCJJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2/c1-17(2)8-4-3-7-16-12-6-5-10(18(19)20)9-11(12)13(14)15/h5-6,9,13,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine?
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 287.31 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 63736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).