1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol

C11H14F2N2O3 — CID 65108659

IUPAC1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-11(2,16)6-14-9-4-3-7(15(17)18)5-8(9)10(12)13/h3-5,10,14,16H,6H2,1-2H3
InChIKeyXDFSJIUMIXMDIT-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.72
Rot. Bonds5

About 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol

1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol (PubChem CID 65108659) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
PubChem CID65108659
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-11(2,16)6-14-9-4-3-7(15(17)18)5-8(9)10(12)13/h3-5,10,14,16H,6H2,1-2H3
InChIKeyXDFSJIUMIXMDIT-UHFFFAOYSA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
CID 66170767
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylethanesulfonamide
CID 106337659
2-(difluoromethyl)-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55230036
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol (CID 65108659) is 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol is CC(C)(O)CNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol?
The InChIKey is XDFSJIUMIXMDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-11(2,16)6-14-9-4-3-7(15(17)18)5-8(9)10(12)13/h3-5,10,14,16H,6H2,1-2H3.
What are the key properties of 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol?
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol has a molecular weight of 260.24 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol is sourced from PubChem (CID 65108659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).