N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide

C12H8F7N3O5 — CID 10525435

IUPACN-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7N3O5/c1-5(10(13,14)11(15,16)12(17,18)19)20-9(23)6-2-7(21(24)25)4-8(3-6)22(26)27/h2-5H,1H3,(H,20,23)/t5-/m1/s1
InChIKeyAIGRBDMVZKGQHY-RXMQYKEDSA-N
MW407.20 g/mol
LogP3.45
Rot. Bonds6

About N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide

N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide (PubChem CID 10525435) has the molecular formula C12H8F7N3O5 and a molecular weight of 407.20 g/mol. Its IUPAC name is N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide
PubChem CID10525435
Molecular FormulaC12H8F7N3O5
Molecular Weight407.20 g/mol
Exact Mass407.04
IUPAC NameN-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide
SMILESC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H8F7N3O5/c1-5(10(13,14)11(15,16)12(17,18)19)20-9(23)6-2-7(21(24)25)4-8(3-6)22(26)27/h2-5H,1H3,(H,20,23)/t5-/m1/s1
InChIKeyAIGRBDMVZKGQHY-RXMQYKEDSA-N
XLogP3.45
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.20
LogP ≤ 53.45
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

N-(3,3,4,4,5,5,5-heptafluoro-1-phenylpentan-2-yl)-3,5-dinitrobenzamide
CID 3647708
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 101209605
N-(4-methylpentan-2-yl)-3,5-dinitrobenzamide
CID 86117687
N-(1-cyclopropylethyl)-3,5-dinitrobenzamide
CID 47113794
2-[(3,5-dinitrobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 14178524
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
N-[(2R)-1-hydroxypropan-2-yl]-3-methyl-5-nitrobenzamide
CID 113396279
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
N-(4-bromobutan-2-yl)-3-fluoro-5-nitrobenzamide
CID 83180841

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide (CID 10525435) is N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide is C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is AIGRBDMVZKGQHY-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H8F7N3O5/c1-5(10(13,14)11(15,16)12(17,18)19)20-9(23)6-2-7(21(24)25)4-8(3-6)22(26)27/h2-5H,1H3,(H,20,23)/t5-/m1/s1.
What are the key properties of N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide?
N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 407.20 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3,3,4,4,5,5,5-heptafluoropentan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 10525435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).