3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol

C11H14F2N2O3 — CID 112737697

IUPAC3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
SMILESCN(CCCO)c1ccc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-14(5-2-6-16)9-4-3-8(11(12)13)7-10(9)15(17)18/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyKUIMLORTYZXGLJ-UHFFFAOYSA-N
MW260.24 g/mol
LogP2.35
Rot. Bonds6

About 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol

3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol (PubChem CID 112737697) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol.

Molecular Properties

Compound Name3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
PubChem CID112737697
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
SMILESCN(CCCO)c1ccc(C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-14(5-2-6-16)9-4-3-8(11(12)13)7-10(9)15(17)18/h3-4,7,11,16H,2,5-6H2,1H3
InChIKeyKUIMLORTYZXGLJ-UHFFFAOYSA-N
XLogP2.35
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 52.35
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

(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
1-[4-[ethyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 54879711
[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
4-(4-iodo-N-methyl-2-nitroanilino)butan-2-ol
CID 115658302

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol?
The IUPAC name of 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol (CID 112737697) is 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol.
What is the SMILES notation for 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol?
The canonical SMILES for 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol is CN(CCCO)c1ccc(C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol?
The InChIKey is KUIMLORTYZXGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-14(5-2-6-16)9-4-3-8(11(12)13)7-10(9)15(17)18/h3-4,7,11,16H,2,5-6H2,1H3.
What are the key properties of 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol?
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol has a molecular weight of 260.24 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol is sourced from PubChem (CID 112737697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).