4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide

C17H17FN2O3 — CID 139212924

IUPAC4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(CCN(C)C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17FN2O3/c1-12-3-5-13(6-4-12)9-10-19(2)17(21)14-7-8-15(18)16(11-14)20(22)23/h3-8,11H,9-10H2,1-2H3
InChIKeyUUTYUISBWQPNSZ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.36
Rot. Bonds5

About 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide

4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide (PubChem CID 139212924) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
PubChem CID139212924
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide
SMILESCc1ccc(CCN(C)C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H17FN2O3/c1-12-3-5-13(6-4-12)9-10-19(2)17(21)14-7-8-15(18)16(11-14)20(22)23/h3-8,11H,9-10H2,1-2H3
InChIKeyUUTYUISBWQPNSZ-UHFFFAOYSA-N
XLogP3.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
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

N-[2-(dimethylamino)ethyl]-4-fluoro-N-methyl-3-nitrobenzamide
CID 63693985
N-butyl-4-fluoro-N-methyl-3-nitrobenzamide
CID 43244068
4-fluoro-N-methyl-N-(3-methylbutyl)-3-nitrobenzamide
CID 55025109
4-fluoro-N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046947
4-fluoro-N-(furan-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 61216287
4-fluoro-N-methyl-N-[(2-methylfuran-3-yl)methyl]-3-nitrobenzamide
CID 61426456
4-fluoro-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-3-nitrobenzamide
CID 9482800
N,N-dibutyl-4-fluoro-3-nitrobenzamide
CID 43244139
3-fluoro-N-methyl-N-(4-methylphenyl)-4-nitrobenzamide
CID 62682180
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide (CID 139212924) is 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide is Cc1ccc(CCN(C)C(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is UUTYUISBWQPNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-12-3-5-13(6-4-12)9-10-19(2)17(21)14-7-8-15(18)16(11-14)20(22)23/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide?
4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 316.33 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-N-[2-(4-methylphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 139212924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).