3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol

C11H14F2N2O4 — CID 66170767

IUPAC3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O4/c1-11(17,6-16)5-14-9-3-2-7(15(18)19)4-8(9)10(12)13/h2-4,10,14,16-17H,5-6H2,1H3
InChIKeyFLBKNAWQNFEIOE-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.69
Rot. Bonds6

About 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol

3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol (PubChem CID 66170767) has the molecular formula C11H14F2N2O4 and a molecular weight of 276.24 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
PubChem CID66170767
Molecular FormulaC11H14F2N2O4
Molecular Weight276.24 g/mol
Exact Mass276.09
IUPAC Name3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol
SMILESCC(O)(CO)CNc1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C11H14F2N2O4/c1-11(17,6-16)5-14-9-3-2-7(15(18)19)4-8(9)10(12)13/h2-4,10,14,16-17H,5-6H2,1H3
InChIKeyFLBKNAWQNFEIOE-UHFFFAOYSA-N
XLogP1.69
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417
5-[2-(difluoromethyl)-4-nitroanilino]-4,4-dimethylpentan-1-ol
CID 106144889
3-(2,4-dinitroanilino)-2-methylpropane-1,2-diol
CID 66169292
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 63749883
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
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
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylbutane-1,4-diamine
CID 63736515
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-[[2-(difluoromethyl)-4-nitroanilino]methyl]pentanoic acid
CID 65224013

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol?
The IUPAC name of 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol (CID 66170767) is 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol?
The canonical SMILES for 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol is CC(O)(CO)CNc1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol?
The InChIKey is FLBKNAWQNFEIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O4/c1-11(17,6-16)5-14-9-3-2-7(15(18)19)4-8(9)10(12)13/h2-4,10,14,16-17H,5-6H2,1H3.
What are the key properties of 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol?
3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol has a molecular weight of 276.24 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropane-1,2-diol is sourced from PubChem (CID 66170767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).