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

C11H14F2N2O3 — CID 104860613

IUPAC2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
SMILESCC(NCC(F)(F)CO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-8(14-6-11(12,13)7-16)9-4-2-3-5-10(9)15(17)18/h2-5,8,14,16H,6-7H2,1H3
InChIKeyNCSLPNLOYUAKSC-UHFFFAOYSA-N
MW260.24 g/mol
LogP1.87
Rot. Bonds6

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

2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol (PubChem CID 104860613) has the molecular formula C11H14F2N2O3 and a molecular weight of 260.24 g/mol. Its IUPAC name is 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol.

Molecular Properties

Compound Name2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
PubChem CID104860613
Molecular FormulaC11H14F2N2O3
Molecular Weight260.24 g/mol
Exact Mass260.10
IUPAC Name2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
SMILESCC(NCC(F)(F)CO)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H14F2N2O3/c1-8(14-6-11(12,13)7-16)9-4-2-3-5-10(9)15(17)18/h2-5,8,14,16H,6-7H2,1H3
InChIKeyNCSLPNLOYUAKSC-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

2-methyl-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol
CID 65031967
(2S)-1-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103906316
1,1-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-2-ol
CID 103788038
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
N-[(2-ethylphenyl)methyl]-1-(2-nitrophenyl)ethanamine
CID 64681766
N-ethyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 43566906
N-methyl-2-[1-(2-nitrophenyl)ethylamino]ethanesulfonamide
CID 102676019
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
N-(cyclobutylmethyl)-1-(2-nitrophenyl)ethanamine
CID 43298232
N-ethyl-N-methyl-2-[1-(2-nitrophenyl)ethylamino]acetamide
CID 103916425
1-methoxy-4-[1-(2-nitrophenyl)ethylamino]butan-2-ol
CID 103906001
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The IUPAC name of 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol (CID 104860613) is 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol.
What is the SMILES notation for 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The canonical SMILES for 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol is CC(NCC(F)(F)CO)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
The InChIKey is NCSLPNLOYUAKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N2O3/c1-8(14-6-11(12,13)7-16)9-4-2-3-5-10(9)15(17)18/h2-5,8,14,16H,6-7H2,1H3.
What are the key properties of 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol?
2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-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 2,2-difluoro-3-[1-(2-nitrophenyl)ethylamino]propan-1-ol is sourced from PubChem (CID 104860613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).