2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide

C14H11F2N3O3 — CID 68813120

IUPAC2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O3/c15-11-4-1-8(5-12(11)16)7-18-14(20)10-3-2-9(19(21)22)6-13(10)17/h1-6H,7,17H2,(H,18,20)
InChIKeyUQXWARXDFGAXQC-UHFFFAOYSA-N
MW307.26 g/mol
LogP2.39
Rot. Bonds4

About 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide

2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide (PubChem CID 68813120) has the molecular formula C14H11F2N3O3 and a molecular weight of 307.26 g/mol. Its IUPAC name is 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
PubChem CID68813120
Molecular FormulaC14H11F2N3O3
Molecular Weight307.26 g/mol
Exact Mass307.08
IUPAC Name2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide
SMILESNc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O3/c15-11-4-1-8(5-12(11)16)7-18-14(20)10-3-2-9(19(21)22)6-13(10)17/h1-6H,7,17H2,(H,18,20)
InChIKeyUQXWARXDFGAXQC-UHFFFAOYSA-N
XLogP2.39
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.26
LogP ≤ 52.39
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

2-amino-N-[(4-chlorophenyl)methyl]-4-nitrobenzamide
CID 67362358
2-amino-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-5-nitrobenzamide
CID 100673050
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
2-amino-4-nitrobenzohydrazide
CID 3575645
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
2-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitrobenzamide
CID 22467430
2,4-dichloro-N-[(4-nitrophenyl)methyl]benzamide
CID 51289387
5-amino-N-[(3,4-difluorophenyl)methyl]-2,4-dimethylbenzamide
CID 102705403
2-amino-N-(benzylcarbamothioyl)-4-nitrobenzamide
CID 139228065
2-(dimethylamino)-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitrobenzamide
CID 34487244
2-amino-N-[(4-chlorophenyl)methyl]-4-fluorobenzamide
CID 62073957
3-amino-2-chloro-N-[(3,4-difluorophenyl)methyl]benzamide
CID 115930472

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide?
The IUPAC name of 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide (CID 68813120) is 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide?
The canonical SMILES for 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide is Nc1cc([N+](=O)[O-])ccc1C(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide?
The InChIKey is UQXWARXDFGAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O3/c15-11-4-1-8(5-12(11)16)7-18-14(20)10-3-2-9(19(21)22)6-13(10)17/h1-6H,7,17H2,(H,18,20).
What are the key properties of 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide?
2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide has a molecular weight of 307.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzamide is sourced from PubChem (CID 68813120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).