N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide

C14H18ClFN2O3 — CID 106144371

IUPACN-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
SMILESCC(C)(CCCCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClFN2O3/c1-14(2,6-3-7-15)9-17-13(19)11-8-10(16)4-5-12(11)18(20)21/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyQVJGPHPMOORHLQ-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.51
Rot. Bonds7

About N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide

N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide (PubChem CID 106144371) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
PubChem CID106144371
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide
SMILESCC(C)(CCCCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H18ClFN2O3/c1-14(2,6-3-7-15)9-17-13(19)11-8-10(16)4-5-12(11)18(20)21/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19)
InChIKeyQVJGPHPMOORHLQ-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

N-(3-chloro-2,2-dimethylpropyl)-5-fluoro-2-nitrobenzamide
CID 113294942
N-(5-chloro-2,2-dimethylpentyl)-2,5-difluorobenzamide
CID 106144423
5-fluoro-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 115661140
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
N-(2-ethyl-2-hydroxybutyl)-5-fluoro-2-nitrobenzamide
CID 65106919
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-5-fluoro-2-nitrobenzamide
CID 103839887
N-(2-amino-2-ethylbutyl)-5-fluoro-2-nitrobenzamide;hydrochloride
CID 119642420
N-(3-amino-2,2-difluoropropyl)-5-fluoro-2-nitrobenzamide
CID 114383355
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
5-chloro-N-(5-chloro-2,2-dimethylpentyl)-2-fluorobenzamide
CID 106144546
N-(4-chloro-2,2-dimethylbutyl)-5-fluoro-2-hydroxybenzamide
CID 106142770
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide (CID 106144371) is N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide is CC(C)(CCCCl)CNC(=O)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide?
The InChIKey is QVJGPHPMOORHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-14(2,6-3-7-15)9-17-13(19)11-8-10(16)4-5-12(11)18(20)21/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,19).
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide?
N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide has a molecular weight of 316.76 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-5-fluoro-2-nitrobenzamide is sourced from PubChem (CID 106144371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).