2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide

C16H14F2N2O4 — CID 87021268

IUPAC2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2F)cc1F
InChIInChI=1S/C16H14F2N2O4/c1-9(10-3-6-15(24-2)14(18)7-10)19-16(21)12-5-4-11(20(22)23)8-13(12)17/h3-9H,1-2H3,(H,19,21)
InChIKeyCWTYELMGMSKSNG-UHFFFAOYSA-N
MW336.29 g/mol
LogP3.37
Rot. Bonds5

About 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide

2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide (PubChem CID 87021268) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
PubChem CID87021268
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2F)cc1F
InChIInChI=1S/C16H14F2N2O4/c1-9(10-3-6-15(24-2)14(18)7-10)19-16(21)12-5-4-11(20(22)23)8-13(12)17/h3-9H,1-2H3,(H,19,21)
InChIKeyCWTYELMGMSKSNG-UHFFFAOYSA-N
XLogP3.37
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 53.37
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

2,4-dichloro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 16574257
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-[2-(4-nitroanilino)ethyl]urea
CID 86914296
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
2-methoxy-N-[(2R)-1-methoxypropan-2-yl]-5-nitrobenzamide
CID 30481637
4-chloro-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 9051353
2,4-dichloro-5-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 18275060
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methyl-5-methylsulfanylbenzamide
CID 86919985
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 18097036
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-dimethylpyrrole-3-carboxamide
CID 124628027
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 107358477
N-(1-chloro-3-methoxypropan-2-yl)-2-fluoro-4-nitrobenzamide
CID 106183058
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,5-dimethoxybenzamide
CID 17397646

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide (CID 87021268) is 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide is COc1ccc(C(C)NC(=O)c2ccc([N+](=O)[O-])cc2F)cc1F.
What is the InChIKey of 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is CWTYELMGMSKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-9(10-3-6-15(24-2)14(18)7-10)19-16(21)12-5-4-11(20(22)23)8-13(12)17/h3-9H,1-2H3,(H,19,21).
What are the key properties of 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide?
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 336.29 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 87021268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).