N-tert-butyl-2-chloro-4,5-difluorobenzamide

C11H12ClF2NO — CID 2113232

IUPACN-tert-butyl-2-chloro-4,5-difluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H12ClF2NO/c1-11(2,3)15-10(16)6-4-8(13)9(14)5-7(6)12/h4-5H,1-3H3,(H,15,16)
InChIKeyDIYXQHFPFJPIAE-UHFFFAOYSA-N
MW247.67 g/mol
LogP3.15
Rot. Bonds1

About N-tert-butyl-2-chloro-4,5-difluorobenzamide

N-tert-butyl-2-chloro-4,5-difluorobenzamide (PubChem CID 2113232) has the molecular formula C11H12ClF2NO and a molecular weight of 247.67 g/mol. Its IUPAC name is N-tert-butyl-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-tert-butyl-2-chloro-4,5-difluorobenzamide
PubChem CID2113232
Molecular FormulaC11H12ClF2NO
Molecular Weight247.67 g/mol
Exact Mass247.06
IUPAC NameN-tert-butyl-2-chloro-4,5-difluorobenzamide
SMILESCC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C11H12ClF2NO/c1-11(2,3)15-10(16)6-4-8(13)9(14)5-7(6)12/h4-5H,1-3H3,(H,15,16)
InChIKeyDIYXQHFPFJPIAE-UHFFFAOYSA-N
XLogP3.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.67
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-tert-butyl-2-chloro-4,5-difluorobenzamide (CID 2113232) is N-tert-butyl-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-tert-butyl-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-tert-butyl-2-chloro-4,5-difluorobenzamide is CC(C)(C)NC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-tert-butyl-2-chloro-4,5-difluorobenzamide?
The InChIKey is DIYXQHFPFJPIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF2NO/c1-11(2,3)15-10(16)6-4-8(13)9(14)5-7(6)12/h4-5H,1-3H3,(H,15,16).
What are the key properties of N-tert-butyl-2-chloro-4,5-difluorobenzamide?
N-tert-butyl-2-chloro-4,5-difluorobenzamide has a molecular weight of 247.67 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 2113232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).