N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide

C14H16ClFN2O3 — CID 102871842

IUPACN-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N(CCCCl)C1CCC1
InChIInChI=1S/C14H16ClFN2O3/c15-7-2-8-17(11-3-1-4-11)14(19)12-6-5-10(16)9-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2
InChIKeyZQNGRNMYMQXZRK-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.36
Rot. Bonds6

About N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide

N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide (PubChem CID 102871842) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide
PubChem CID102871842
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC NameN-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N(CCCCl)C1CCC1
InChIInChI=1S/C14H16ClFN2O3/c15-7-2-8-17(11-3-1-4-11)14(19)12-6-5-10(16)9-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2
InChIKeyZQNGRNMYMQXZRK-UHFFFAOYSA-N
XLogP3.36
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.36
H-Bond Donors ≤ 50
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-(2-chloroethyl)-N-cyclobutyl-4-fluoro-2-methylbenzamide
CID 102872612
N-(2-chloroethyl)-N-cyclohexyl-2,5-difluorobenzamide
CID 63391286
N-cyclobutyl-2-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102866417
N-(3-chloropropyl)-N-cyclobutyl-5-nitrofuran-2-carboxamide
CID 102871926
N-(1-chloropropan-2-yl)-4-fluoro-N-methyl-2-nitrobenzamide
CID 113426444
N-cyclopropyl-N-(cyclopropylmethyl)-5-fluoro-2-nitrobenzamide
CID 63103856
N-cyclobutyl-3-fluoro-N-(3-hydroxypropyl)-4-nitrobenzamide
CID 102861502
4-fluoro-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119550411
N-(3-aminopropyl)-N-cyclohexyl-2,5-difluorobenzamide
CID 43319379
2-[(4-chloro-2-nitrobenzoyl)-cyclopropylamino]acetic acid
CID 60826097
3-bromo-N-(3-chloropropyl)-N-cyclobutyl-4-fluorobenzamide
CID 107956894
N-(2-aminoethyl)-N-ethyl-4-fluoro-2-nitrobenzamide
CID 114231088

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide?
The IUPAC name of N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide (CID 102871842) is N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide.
What is the SMILES notation for N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide?
The canonical SMILES for N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide is O=C(c1ccc(F)cc1[N+](=O)[O-])N(CCCCl)C1CCC1.
What is the InChIKey of N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide?
The InChIKey is ZQNGRNMYMQXZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c15-7-2-8-17(11-3-1-4-11)14(19)12-6-5-10(16)9-13(12)18(20)21/h5-6,9,11H,1-4,7-8H2.
What are the key properties of N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide?
N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide has a molecular weight of 314.74 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-cyclobutyl-4-fluoro-2-nitrobenzamide is sourced from PubChem (CID 102871842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).