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

C13H16Cl2FNO — CID 81262386

IUPACN-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
SMILESCCCCN(CCCl)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H16Cl2FNO/c1-2-3-8-17(9-7-14)13(18)10-5-4-6-11(15)12(10)16/h4-6H,2-3,7-9H2,1H3
InChIKeyFJAQMYPKAIARBC-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.96
Rot. Bonds6

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

N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide (PubChem CID 81262386) has the molecular formula C13H16Cl2FNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
PubChem CID81262386
Molecular FormulaC13H16Cl2FNO
Molecular Weight292.18 g/mol
Exact Mass291.06
IUPAC NameN-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
SMILESCCCCN(CCCl)C(=O)c1cccc(Cl)c1F
InChIInChI=1S/C13H16Cl2FNO/c1-2-3-8-17(9-7-14)13(18)10-5-4-6-11(15)12(10)16/h4-6H,2-3,7-9H2,1H3
InChIKeyFJAQMYPKAIARBC-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.96
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

3-chloro-N,N-diethyl-2-fluorobenzamide
CID 80949009
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CID 2164666
3-[(3-chloro-2-fluorobenzoyl)-ethylamino]propanoic acid
CID 81267764
2-[(3-chloro-2-fluorobenzoyl)-ethylamino]acetic acid
CID 81267588
2,3-dichloro-N-(2-chloroethyl)-N-ethylbenzamide
CID 63395049
3-chloro-N-(2-chloroethyl)-N-cyclobutyl-2-fluorobenzamide
CID 102872859
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
3-chloro-2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115902215
2-chloro-N-(2-chloroethyl)-N-ethyl-6-fluorobenzamide
CID 63394963
3-chloro-2-fluoro-N,N-dimethylbenzamide
CID 80979607
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide?
The IUPAC name of N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide (CID 81262386) is N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide.
What is the SMILES notation for N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide?
The canonical SMILES for N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide is CCCCN(CCCl)C(=O)c1cccc(Cl)c1F.
What is the InChIKey of N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide?
The InChIKey is FJAQMYPKAIARBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO/c1-2-3-8-17(9-7-14)13(18)10-5-4-6-11(15)12(10)16/h4-6H,2-3,7-9H2,1H3.
What are the key properties of N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide?
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide has a molecular weight of 292.18 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide is sourced from PubChem (CID 81262386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).