N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine

C12H17F2N3O2 — CID 55230418

IUPACN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-16(2)7-3-6-15-11-5-4-9(17(18)19)8-10(11)12(13)14/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyBGBQUCODAPIKPT-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.90
Rot. Bonds7

About N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine

N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 55230418) has the molecular formula C12H17F2N3O2 and a molecular weight of 273.28 g/mol. Its IUPAC name is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID55230418
Molecular FormulaC12H17F2N3O2
Molecular Weight273.28 g/mol
Exact Mass273.13
IUPAC NameN-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C12H17F2N3O2/c1-16(2)7-3-6-15-11-5-4-9(17(18)19)8-10(11)12(13)14/h4-5,8,12,15H,3,6-7H2,1-2H3
InChIKeyBGBQUCODAPIKPT-UHFFFAOYSA-N
XLogP2.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.90
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'-dimethylbutane-1,4-diamine
CID 63736515
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
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
2-[2-(difluoromethyl)-4-nitroanilino]ethanesulfonamide
CID 63748992
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-(difluoromethyl)-4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 63735964
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine (CID 55230418) is N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is BGBQUCODAPIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O2/c1-16(2)7-3-6-15-11-5-4-9(17(18)19)8-10(11)12(13)14/h4-5,8,12,15H,3,6-7H2,1-2H3.
What are the key properties of N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine?
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 273.28 g/mol, XLogP of 2.90, 7 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'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 55230418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).