2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol

C10H12F2N2O3 — CID 113426255

IUPAC2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
SMILESCC(CO)N(C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)9-4-7(11)3-8(12)10(9)14(16)17/h3-4,6,15H,5H2,1-2H3
InChIKeyRFQPRVCQUJPWIM-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.69
Rot. Bonds4

About 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol

2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol (PubChem CID 113426255) has the molecular formula C10H12F2N2O3 and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
PubChem CID113426255
Molecular FormulaC10H12F2N2O3
Molecular Weight246.21 g/mol
Exact Mass246.08
IUPAC Name2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol
SMILESCC(CO)N(C)c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)9-4-7(11)3-8(12)10(9)14(16)17/h3-4,6,15H,5H2,1-2H3
InChIKeyRFQPRVCQUJPWIM-UHFFFAOYSA-N
XLogP1.69
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.69
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-(3,5-difluoro-N-methyl-2-nitroanilino)butanoic acid
CID 115507434
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
CID 103847000
2-(N-ethyl-3,5-difluoro-2-nitroanilino)acetic acid
CID 115507423
1-cyclopropyl-N-(3,5-difluoro-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 116653377
1-(3,5-difluoro-2-nitrophenyl)propane-1,2,3-triol
CID 170818529
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
(2S)-2-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 115508014
N-(3,5-difluoro-2-nitrophenyl)-N-(trideuteriomethyl)acetamide
CID 175765193
2-[3-(ethylamino)-N-methyl-2-nitroanilino]propan-1-ol
CID 104557063
4-(3,5-difluoro-2-nitroanilino)-3-methylbutan-1-ol
CID 113325540
(2R)-2-(4-bromo-N-methyl-2-nitroanilino)propan-1-ol
CID 97020173
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol (CID 113426255) is 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol is CC(CO)N(C)c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol?
The InChIKey is RFQPRVCQUJPWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O3/c1-6(5-15)13(2)9-4-7(11)3-8(12)10(9)14(16)17/h3-4,6,15H,5H2,1-2H3.
What are the key properties of 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol?
2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol has a molecular weight of 246.21 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-difluoro-N-methyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 113426255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).