N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide

C17H16ClF2NO2 — CID 2581240

IUPACN-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide
SMILESCCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H16ClF2NO2/c1-2-3-8-23-12-6-4-11(5-7-12)21-17(22)13-9-15(19)16(20)10-14(13)18/h4-7,9-10H,2-3,8H2,1H3,(H,21,22)
InChIKeyKURIUJZCWTWJMB-UHFFFAOYSA-N
MW339.77 g/mol
LogP5.05
Rot. Bonds6

About N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide

N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide (PubChem CID 2581240) has the molecular formula C17H16ClF2NO2 and a molecular weight of 339.77 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide
PubChem CID2581240
Molecular FormulaC17H16ClF2NO2
Molecular Weight339.77 g/mol
Exact Mass339.08
IUPAC NameN-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide
SMILESCCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1
InChIInChI=1S/C17H16ClF2NO2/c1-2-3-8-23-12-6-4-11(5-7-12)21-17(22)13-9-15(19)16(20)10-14(13)18/h4-7,9-10H,2-3,8H2,1H3,(H,21,22)
InChIKeyKURIUJZCWTWJMB-UHFFFAOYSA-N
XLogP5.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.77
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide (CID 2581240) is N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide is CCCCOc1ccc(NC(=O)c2cc(F)c(F)cc2Cl)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide?
The InChIKey is KURIUJZCWTWJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF2NO2/c1-2-3-8-23-12-6-4-11(5-7-12)21-17(22)13-9-15(19)16(20)10-14(13)18/h4-7,9-10H,2-3,8H2,1H3,(H,21,22).
What are the key properties of N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide?
N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide has a molecular weight of 339.77 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 2581240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).