(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol

C11H12F4N2O3 — CID 16658947

IUPAC(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
SMILESC[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1
InChIKeyDOPBWCPXMCZZLL-SSDOTTSWSA-N
MW296.22 g/mol
LogP2.48
Rot. Bonds5

About (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol

(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol (PubChem CID 16658947) has the molecular formula C11H12F4N2O3 and a molecular weight of 296.22 g/mol. Its IUPAC name is (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
PubChem CID16658947
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Name(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol
SMILESC[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1
InChIKeyDOPBWCPXMCZZLL-SSDOTTSWSA-N
XLogP2.48
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 52.48
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

N,N-diethyl-2-fluoro-4-nitroaniline
CID 67995604
N-ethyl-2-fluoro-4-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 133279235
(2R)-2-(2-fluoro-4-nitroanilino)propan-1-ol
CID 16659475
3-(2-fluoro-N-methyl-4-nitroanilino)butanenitrile
CID 63228350
2-(2,6-difluoro-N-methyl-4-nitroanilino)propan-1-ol
CID 103847000
2-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-5-nitrobenzenesulfonamide
CID 104553539
2-(2-fluoro-4-nitrophenyl)pentan-3-one
CID 63549818
3-(2-fluoro-4-nitrophenyl)pentan-2-ol
CID 63201531
3-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanenitrile
CID 54949151
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-amino-4-nitro-N-(2,2,2-trifluoroethyl)anilino]ethanol
CID 107478310

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The IUPAC name of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol (CID 16658947) is (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol.
What is the SMILES notation for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The canonical SMILES for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol is C[C@H](CO)N(CC(F)(F)F)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
The InChIKey is DOPBWCPXMCZZLL-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-7(5-18)16(6-11(13,14)15)10-3-2-8(17(19)20)4-9(10)12/h2-4,7,18H,5-6H2,1H3/t7-/m1/s1.
What are the key properties of (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol?
(2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol has a molecular weight of 296.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-fluoro-4-nitro-N-(2,2,2-trifluoroethyl)anilino]propan-1-ol is sourced from PubChem (CID 16658947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).