2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide

C18H19FN4O4 — CID 47051567

IUPAC2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C18H19FN4O4/c1-18(2,3)22-16(24)10-4-6-12(7-5-10)21-17(25)13-8-11(19)9-14(15(13)20)23(26)27/h4-9H,20H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyUCEIMKPCVXDMEU-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.10
Rot. Bonds4

About 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide

2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide (PubChem CID 47051567) has the molecular formula C18H19FN4O4 and a molecular weight of 374.37 g/mol. Its IUPAC name is 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide
PubChem CID47051567
Molecular FormulaC18H19FN4O4
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide
SMILESCC(C)(C)NC(=O)c1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1
InChIInChI=1S/C18H19FN4O4/c1-18(2,3)22-16(24)10-4-6-12(7-5-10)21-17(25)13-8-11(19)9-14(15(13)20)23(26)27/h4-9H,20H2,1-3H3,(H,21,25)(H,22,24)
InChIKeyUCEIMKPCVXDMEU-UHFFFAOYSA-N
XLogP3.10
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-3-nitrophenyl)-5-fluoro-3-nitrobenzamide
CID 87044502
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
2-amino-5-fluoro-3-nitro-N-(3,4,5-trimethoxyphenyl)benzamide
CID 55825075
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
2-amino-5-fluoro-3-nitro-N-pyridazin-3-ylbenzamide
CID 107123407
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-amino-5-fluoro-N-[3-[(2-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
CID 55974376
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
2-amino-5-fluoro-N-(4-nitrophenyl)benzamide
CID 43245709
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide?
The IUPAC name of 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide (CID 47051567) is 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide.
What is the SMILES notation for 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide?
The canonical SMILES for 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide is CC(C)(C)NC(=O)c1ccc(NC(=O)c2cc(F)cc([N+](=O)[O-])c2N)cc1.
What is the InChIKey of 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide?
The InChIKey is UCEIMKPCVXDMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O4/c1-18(2,3)22-16(24)10-4-6-12(7-5-10)21-17(25)13-8-11(19)9-14(15(13)20)23(26)27/h4-9H,20H2,1-3H3,(H,21,25)(H,22,24).
What are the key properties of 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide?
2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide has a molecular weight of 374.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(tert-butylcarbamoyl)phenyl]-5-fluoro-3-nitrobenzamide is sourced from PubChem (CID 47051567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).