3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide

C13H14Cl2FNO — CID 102872859

IUPAC3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide
SMILESO=C(c1cccc(Cl)c1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H14Cl2FNO/c14-7-8-17(9-3-1-4-9)13(18)10-5-2-6-11(15)12(10)16/h2,5-6,9H,1,3-4,7-8H2
InChIKeyLMJOWKOQZYLTPK-UHFFFAOYSA-N
MW290.16 g/mol
LogP3.71
Rot. Bonds4

About 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide

3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide (PubChem CID 102872859) has the molecular formula C13H14Cl2FNO and a molecular weight of 290.16 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide
PubChem CID102872859
Molecular FormulaC13H14Cl2FNO
Molecular Weight290.16 g/mol
Exact Mass289.04
IUPAC Name3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide
SMILESO=C(c1cccc(Cl)c1F)N(CCCl)C1CCC1
InChIInChI=1S/C13H14Cl2FNO/c14-7-8-17(9-3-1-4-9)13(18)10-5-2-6-11(15)12(10)16/h2,5-6,9H,1,3-4,7-8H2
InChIKeyLMJOWKOQZYLTPK-UHFFFAOYSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.16
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

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3-chloro-N,N-dipropylbenzamide
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Aziridine, 1-(m-chlorobenzoyl)-
CID 30093
3-Chloro-1-(4-fluorobenzoyl)azepan-2-one
CID 3815001
3-Chloro-N-(1-methylpropyl)benzamide
CID 3113477
1-(3-Chloro-4-fluorobenzoyl)-piperidin-4-one
CID 10611056
3-chloro-N-[1-(2-fluorobenzyl)piperidin-3-yl]-N-methylbenzamide
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1-(4-Chloro-2,3-difluorobenzoyl)pyrrolidine
CID 1295628

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide (CID 102872859) is 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide is O=C(c1cccc(Cl)c1F)N(CCCl)C1CCC1.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide?
The InChIKey is LMJOWKOQZYLTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO/c14-7-8-17(9-3-1-4-9)13(18)10-5-2-6-11(15)12(10)16/h2,5-6,9H,1,3-4,7-8H2.
What are the key properties of 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide?
3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide has a molecular weight of 290.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide is sourced from PubChem (CID 102872859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).