N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide

C13H12ClF6NO — CID 132849037

IUPACN-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)N(Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12ClF6NO/c1-11(2,3)21(14)10(22)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20/h4-6H,1-3H3
InChIKeyVIPRLZAEZGEWHH-UHFFFAOYSA-N
MW347.69 g/mol
LogP5.12
Rot. Bonds1

About N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide

N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide (PubChem CID 132849037) has the molecular formula C13H12ClF6NO and a molecular weight of 347.69 g/mol. Its IUPAC name is N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
PubChem CID132849037
Molecular FormulaC13H12ClF6NO
Molecular Weight347.69 g/mol
Exact Mass347.05
IUPAC NameN-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)(C)N(Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12ClF6NO/c1-11(2,3)21(14)10(22)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20/h4-6H,1-3H3
InChIKeyVIPRLZAEZGEWHH-UHFFFAOYSA-N
XLogP5.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.69
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
CID 58886835
CID 58886835
3-(2-cyanopropan-2-yl)-5-(trifluoromethyl)benzoic acid
CID 138754907
N-(6-chloropyridazin-3-yl)-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 154861203
N-methyl-N-piperidin-4-yl-3,5-bis(trifluoromethyl)benzamide
CID 119442576
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
3-ethynyl-N,N-dimethyl-5-(trifluoromethyl)benzamide
CID 162340862
N-methoxy-N,3-dimethyl-5-(trifluoromethyl)benzamide
CID 58319295
3-amino-5-(trifluoromethyl)benzoic acid;ethane
CID 144657223
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
CID 90951928

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide (CID 132849037) is N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide is CC(C)(C)N(Cl)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VIPRLZAEZGEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF6NO/c1-11(2,3)21(14)10(22)7-4-8(12(15,16)17)6-9(5-7)13(18,19)20/h4-6H,1-3H3.
What are the key properties of N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide?
N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 347.69 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-chloro-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 132849037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).