2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline

C14H13F2N3O2 — CID 63735296

IUPAC2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C14H13F2N3O2/c1-9-3-2-4-10(18-9)8-17-13-6-5-11(19(20)21)7-12(13)14(15)16/h2-7,14,17H,8H2,1H3
InChIKeyZNMYSNKFYZWMGS-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.85
Rot. Bonds5

About 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline

2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (PubChem CID 63735296) has the molecular formula C14H13F2N3O2 and a molecular weight of 293.27 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
PubChem CID63735296
Molecular FormulaC14H13F2N3O2
Molecular Weight293.27 g/mol
Exact Mass293.10
IUPAC Name2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
SMILESCc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1
InChIInChI=1S/C14H13F2N3O2/c1-9-3-2-4-10(18-9)8-17-13-6-5-11(19(20)21)7-12(13)14(15)16/h2-7,14,17H,8H2,1H3
InChIKeyZNMYSNKFYZWMGS-UHFFFAOYSA-N
XLogP3.85
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.85
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

2,6-difluoro-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 103828478
2-(difluoromethyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-nitroaniline
CID 63750445
2-(difluoromethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitroaniline
CID 115990549
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
(1R)-1-[2-[(6-methyl-2-pyridinyl)methoxy]-5-nitrophenyl]ethanol
CID 104890158
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
N-[(6-methyl-2-pyridinyl)methyl]-5-nitro-1H-pyrazol-4-amine
CID 115002821
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The IUPAC name of 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline (CID 63735296) is 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is Cc1cccc(CNc2ccc([N+](=O)[O-])cc2C(F)F)n1.
What is the InChIKey of 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
The InChIKey is ZNMYSNKFYZWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3O2/c1-9-3-2-4-10(18-9)8-17-13-6-5-11(19(20)21)7-12(13)14(15)16/h2-7,14,17H,8H2,1H3.
What are the key properties of 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline?
2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline has a molecular weight of 293.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]-4-nitroaniline is sourced from PubChem (CID 63735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).