2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide

C14H20FN3O3 — CID 107123180

IUPAC2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20FN3O3/c1-8(2)4-5-9(3)17-14(19)12-10(15)6-7-11(13(12)16)18(20)21/h6-9H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyVIPUSCBSGOBIIG-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.87
Rot. Bonds6

About 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide

2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide (PubChem CID 107123180) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
PubChem CID107123180
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
SMILESCC(C)CCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N
InChIInChI=1S/C14H20FN3O3/c1-8(2)4-5-9(3)17-14(19)12-10(15)6-7-11(13(12)16)18(20)21/h6-9H,4-5,16H2,1-3H3,(H,17,19)
InChIKeyVIPUSCBSGOBIIG-UHFFFAOYSA-N
XLogP2.87
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.87
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-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219
2-amino-6-fluoro-N-hexan-2-yl-3-nitrobenzamide
CID 107123118
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-[1-(ethylamino)-1-oxopropan-2-yl]-6-fluoro-3-nitrobenzamide
CID 107123111
4-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 60659842
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-3-nitrobenzamide
CID 103740069
2-amino-N-ethyl-6-fluoro-N-(2-methylpropyl)-3-nitrobenzamide
CID 107122928
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide (CID 107123180) is 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide is CC(C)CCC(C)NC(=O)c1c(F)ccc([N+](=O)[O-])c1N.
What is the InChIKey of 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
The InChIKey is VIPUSCBSGOBIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c1-8(2)4-5-9(3)17-14(19)12-10(15)6-7-11(13(12)16)18(20)21/h6-9H,4-5,16H2,1-3H3,(H,17,19).
What are the key properties of 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide has a molecular weight of 297.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 107123180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).