N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide

C14H12FN3O3 — CID 63257262

IUPACN-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H12FN3O3/c1-8-6-10(18(20)21)3-4-11(8)14(19)17-9-2-5-12(15)13(16)7-9/h2-7H,16H2,1H3,(H,17,19)
InChIKeyYWSVUEVUCMSHOR-UHFFFAOYSA-N
MW289.27 g/mol
LogP2.88
Rot. Bonds3

About N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide

N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide (PubChem CID 63257262) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
PubChem CID63257262
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC NameN-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C14H12FN3O3/c1-8-6-10(18(20)21)3-4-11(8)14(19)17-9-2-5-12(15)13(16)7-9/h2-7H,16H2,1H3,(H,17,19)
InChIKeyYWSVUEVUCMSHOR-UHFFFAOYSA-N
XLogP2.88
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-4-fluorophenyl)-4-nitrobenzamide
CID 63257606
N-(4-bromo-3-methylphenyl)-2-fluoro-4-nitrobenzamide
CID 61038158
2-bromo-N-(4-fluoro-3-methylphenyl)-5-nitrobenzamide
CID 62812667
2-fluoro-N-(4-methylphenyl)-5-nitrobenzamide
CID 43377467
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N-(4-bromo-3-fluorophenyl)-2-methyl-5-nitrobenzamide
CID 65429191
2-amino-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 63110152
N-(4-aminophenyl)-2-methyl-5-nitrobenzamide
CID 63214788
4-fluoro-N-(2-fluoro-4-nitrophenyl)-2-methylbenzamide
CID 115745847
2-amino-N-(2-fluoro-5-nitrophenyl)-5-methylbenzamide
CID 62510366
2-amino-5-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 43708503
2-amino-5-fluoro-N-(4-nitrophenyl)benzamide
CID 43245709

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide (CID 63257262) is N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide?
The InChIKey is YWSVUEVUCMSHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-8-6-10(18(20)21)3-4-11(8)14(19)17-9-2-5-12(15)13(16)7-9/h2-7H,16H2,1H3,(H,17,19).
What are the key properties of N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide?
N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide has a molecular weight of 289.27 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 63257262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).