N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide

C14H18ClFN2O3 — CID 106117689

IUPACN-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
SMILESCCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-2-3-10(6-7-15)9-17-14(19)12-5-4-11(18(20)21)8-13(12)16/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,17,19)
InChIKeyZARFJPSCLGHREH-UHFFFAOYSA-N
MW316.76 g/mol
LogP3.51
Rot. Bonds8

About N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide

N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide (PubChem CID 106117689) has the molecular formula C14H18ClFN2O3 and a molecular weight of 316.76 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
PubChem CID106117689
Molecular FormulaC14H18ClFN2O3
Molecular Weight316.76 g/mol
Exact Mass316.10
IUPAC NameN-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
SMILESCCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C14H18ClFN2O3/c1-2-3-10(6-7-15)9-17-14(19)12-5-4-11(18(20)21)8-13(12)16/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,17,19)
InChIKeyZARFJPSCLGHREH-UHFFFAOYSA-N
XLogP3.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
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

4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzamide
CID 114145710
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
2-chloro-N-[2-(2-chloroethyl)pentyl]-4-fluorobenzamide
CID 106117476
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950
N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
N-(4-chloro-2-ethylbutyl)-4-nitrobenzamide
CID 114306473
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide (CID 106117689) is N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide is CCCC(CCCl)CNC(=O)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is ZARFJPSCLGHREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2O3/c1-2-3-10(6-7-15)9-17-14(19)12-5-4-11(18(20)21)8-13(12)16/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,17,19).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide?
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 316.76 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 106117689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).