2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

C16H12F4N2O3 — CID 176877638

IUPAC2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N2O3/c1-9(10-5-7-11(8-6-10)16(18,19)20)21-15(23)12-3-2-4-13(14(12)17)22(24)25/h2-9H,1H3,(H,21,23)/t9-/m0/s1
InChIKeyNRBSSWIEPAUMBS-VIFPVBQESA-N
MW356.28 g/mol
LogP4.24
Rot. Bonds4

About 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide

2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 176877638) has the molecular formula C16H12F4N2O3 and a molecular weight of 356.28 g/mol. Its IUPAC name is 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
PubChem CID176877638
Molecular FormulaC16H12F4N2O3
Molecular Weight356.28 g/mol
Exact Mass356.08
IUPAC Name2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
SMILESC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1F)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H12F4N2O3/c1-9(10-5-7-11(8-6-10)16(18,19)20)21-15(23)12-3-2-4-13(14(12)17)22(24)25/h2-9H,1H3,(H,21,23)/t9-/m0/s1
InChIKeyNRBSSWIEPAUMBS-VIFPVBQESA-N
XLogP4.24
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-methyl-2-nitro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46597776
2-fluoro-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 42955470
2,3-dichloro-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 37354874
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-nitrobenzamide
CID 800221
4-bromo-2-nitro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 71861066
N-[1-(4-methylsulfinylphenyl)ethyl]-2-nitrobenzamide
CID 71909440
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-2-nitrobenzamide
CID 90534706
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
1-(2-nitrophenyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 46600224
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 60535171
2-nitro-N-[(1S)-1-(4-pyrimidin-5-ylphenyl)ethyl]benzamide
CID 95906208
N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 80718780

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The IUPAC name of 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide (CID 176877638) is 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1F)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
The InChIKey is NRBSSWIEPAUMBS-VIFPVBQESA-N. The full InChI is InChI=1S/C16H12F4N2O3/c1-9(10-5-7-11(8-6-10)16(18,19)20)21-15(23)12-3-2-4-13(14(12)17)22(24)25/h2-9H,1H3,(H,21,23)/t9-/m0/s1.
What are the key properties of 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide?
2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 356.28 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-nitro-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 176877638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).