N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide

C18H12F7N3O5 — CID 3647708

IUPACN-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
SMILESO=C(NC(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12F7N3O5/c19-16(20,17(21,22)18(23,24)25)14(6-10-4-2-1-3-5-10)26-15(29)11-7-12(27(30)31)9-13(8-11)28(32)33/h1-5,7-9,14H,6H2,(H,26,29)
InChIKeyGHSYJTYUSAFIMV-UHFFFAOYSA-N
MW483.30 g/mol
LogP4.68
Rot. Bonds8

About N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide

N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide (PubChem CID 3647708) has the molecular formula C18H12F7N3O5 and a molecular weight of 483.30 g/mol. Its IUPAC name is N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
PubChem CID3647708
Molecular FormulaC18H12F7N3O5
Molecular Weight483.30 g/mol
Exact Mass483.07
IUPAC NameN-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
SMILESO=C(NC(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C18H12F7N3O5/c19-16(20,17(21,22)18(23,24)25)14(6-10-4-2-1-3-5-10)26-15(29)11-7-12(27(30)31)9-13(8-11)28(32)33/h1-5,7-9,14H,6H2,(H,26,29)
InChIKeyGHSYJTYUSAFIMV-UHFFFAOYSA-N
XLogP4.68
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.30
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-N-[(2R)-1-phenylpropan-2-yl]benzamide
CID 14747473
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide
CID 10525435
N-[(2S)-3,3,4,4,5,5,6,6,6-nonafluoro-1-phenylhexan-2-yl]acetamide
CID 46944283
N-[(2S)-1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]-3,5-dinitrobenzamide
CID 101047254
N-benzyl-3,5-dinitro(11C)benzamide
CID 71606848
N-benzyl-3,5-dinitrobenzamide
CID 4296325
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
ethyl 2-[(3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 43877553
(2S)-2-[[(3,5-dinitrobenzoyl)amino]-phenylmethyl]butanoic acid
CID 87094828
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970

Frequently Asked Questions

What is the IUPAC name of N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide?
The IUPAC name of N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide (CID 3647708) is N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide is O=C(NC(Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide?
The InChIKey is GHSYJTYUSAFIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7N3O5/c19-16(20,17(21,22)18(23,24)25)14(6-10-4-2-1-3-5-10)26-15(29)11-7-12(27(30)31)9-13(8-11)28(32)33/h1-5,7-9,14H,6H2,(H,26,29).
What are the key properties of N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide?
N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide has a molecular weight of 483.30 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide is sourced from PubChem (CID 3647708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).