1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol

C11H14F2N2O3 — CID 103788038

IUPAC1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
SMILESCC(NCC(O)C(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7(14-6-10(16)11(12)13)8-4-2-3-5-9(8)15(17)18/h2-5,7,10-11,14,16H,6H2,1H3
InChIKeyYGWYPWCWLATWOR-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.87
Rot. Bonds6

About 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol

1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol (PubChem CID 103788038) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
PubChem CID103788038
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
SMILESCC(NCC(O)C(F)F)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-7(14-6-10(16)11(12)13)8-4-2-3-5-9(8)15(17)18/h2-5,7,10-11,14,16H,6H2,1H3
InChIKeyYGWYPWCWLATWOR-UHFFFAOYSA-N
XLogP1.87
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 51.87
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

(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
3-[1-(2-bromophenyl)ethylamino]-1,1-difluoropropan-2-ol
CID 103787908
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 104860613
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
CID 103906001
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
3-(methylamino)-1-(2-nitrophenyl)butan-1-ol
CID 145020704
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol?
The IUPAC name of 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol (CID 103788038) is 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol is CC(NCC(O)C(F)F)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol?
The InChIKey is YGWYPWCWLATWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-7(14-6-10(16)11(12)13)8-4-2-3-5-9(8)15(17)18/h2-5,7,10-11,14,16H,6H2,1H3.
What are the key properties of 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol?
1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol has a molecular weight of 260.24 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol is sourced from PubChem (CID 103788038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).