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

C11H14F2N2O3 — CID 63750417

IUPAC2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-11(2,6-16)14-9-4-3-7(15(17)18)5-8(9)10(12)13/h3-5,10,14,16H,6H2,1-2H3
InChIKeyFUBVUVMPCFMWSB-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.72
Rot. Bonds5

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

2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol (PubChem CID 63750417) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
PubChem CID63750417
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
SMILESCC(C)(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O3/c1-11(2,6-16)14-9-4-3-7(15(17)18)5-8(9)10(12)13/h3-5,10,14,16H,6H2,1-2H3
InChIKeyFUBVUVMPCFMWSB-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
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
tert-butyl N-[2-[2-(difluoromethyl)-4-nitroanilino]ethyl]carbamate
CID 104933126
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]-4-methylpentanoic acid
CID 63749513

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol?
The IUPAC name of 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol (CID 63750417) is 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol is CC(C)(CO)Nc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol?
The InChIKey is FUBVUVMPCFMWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-11(2,6-16)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 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol?
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-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 2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol is sourced from PubChem (CID 63750417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).