N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide

C17H17FN2O3 — CID 99842112

IUPACN-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCCCc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-12-5-2-9-15(20(22)23)16(12)17(21)19-10-4-7-13-6-3-8-14(18)11-13/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,19,21)
InChIKeyIQTRUBZUQQIHPW-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.40
Rot. Bonds6

About N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide

N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide (PubChem CID 99842112) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
PubChem CID99842112
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC NameN-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
SMILESCc1cccc([N+](=O)[O-])c1C(=O)NCCCc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-12-5-2-9-15(20(22)23)16(12)17(21)19-10-4-7-13-6-3-8-14(18)11-13/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,19,21)
InChIKeyIQTRUBZUQQIHPW-UHFFFAOYSA-N
XLogP3.40
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-fluorophenyl)propyl]-2-iodo-6-methylbenzamide
CID 71849358
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
N-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
N-[2-(3-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 62911771
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-[2-(3-fluorophenyl)ethyl]-2,3-dimethylbenzamide
CID 26463015
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
2-(3-fluorophenyl)-1-(4-methyl-3-nitrophenyl)ethanone
CID 61079539

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide?
The IUPAC name of N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide (CID 99842112) is N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide is Cc1cccc([N+](=O)[O-])c1C(=O)NCCCc1cccc(F)c1.
What is the InChIKey of N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide?
The InChIKey is IQTRUBZUQQIHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-12-5-2-9-15(20(22)23)16(12)17(21)19-10-4-7-13-6-3-8-14(18)11-13/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,19,21).
What are the key properties of N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide?
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide has a molecular weight of 316.33 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 99842112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).