N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

C16H14FN3O5 — CID 27773338

IUPACN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-9-14(19(22)23)7-12(8-15(9)20(24)25)16(21)18-10(2)11-3-5-13(17)6-4-11/h3-8,10H,1-2H3,(H,18,21)/t10-/m0/s1
InChIKeyVBPWTIRDRATPOC-JTQLQIEISA-N
MW347.30 g/mol
LogP3.44
Rot. Bonds5

About N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide

N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (PubChem CID 27773338) has the molecular formula C16H14FN3O5 and a molecular weight of 347.30 g/mol. Its IUPAC name is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
PubChem CID27773338
Molecular FormulaC16H14FN3O5
Molecular Weight347.30 g/mol
Exact Mass347.09
IUPAC NameN-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O5/c1-9-14(19(22)23)7-12(8-15(9)20(24)25)16(21)18-10(2)11-3-5-13(17)6-4-11/h3-8,10H,1-2H3,(H,18,21)/t10-/m0/s1
InChIKeyVBPWTIRDRATPOC-JTQLQIEISA-N
XLogP3.44
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1S)-1-(4-fluorophenyl)ethyl]-4-methoxy-3-nitrobenzamide
CID 7696865
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 25335791
4-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-nitrobenzamide
CID 26468357
4-chloro-N-[(1R)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397300
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
N-[(1R)-1-(4-ethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 93234815
3-fluoro-4-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 62681450
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
N-[1-(4-fluorophenyl)ethyl]-5-nitro-1H-imidazole-2-carboxamide
CID 134157484
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide (CID 27773338) is N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is Cc1c([N+](=O)[O-])cc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
The InChIKey is VBPWTIRDRATPOC-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14FN3O5/c1-9-14(19(22)23)7-12(8-15(9)20(24)25)16(21)18-10(2)11-3-5-13(17)6-4-11/h3-8,10H,1-2H3,(H,18,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide?
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide has a molecular weight of 347.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-fluorophenyl)ethyl]-4-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 27773338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).