N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide

C18H18F2N4O — CID 18770765

IUPACN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide
SMILESCC(C)(C)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C18H18F2N4O/c1-18(2,3)17(24-15-7-5-4-6-14(15)22-23-24)21-16(25)11-8-12(19)10-13(20)9-11/h4-10,17H,1-3H3,(H,21,25)
InChIKeyLXAAUXWIRMQZEG-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.68
Rot. Bonds3

About N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide

N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide (PubChem CID 18770765) has the molecular formula C18H18F2N4O and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide
PubChem CID18770765
Molecular FormulaC18H18F2N4O
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide
SMILESCC(C)(C)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21
InChIInChI=1S/C18H18F2N4O/c1-18(2,3)17(24-15-7-5-4-6-14(15)22-23-24)21-16(25)11-8-12(19)10-13(20)9-11/h4-10,17H,1-3H3,(H,21,25)
InChIKeyLXAAUXWIRMQZEG-UHFFFAOYSA-N
XLogP3.68
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide (CID 18770765) is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide is CC(C)(C)C(NC(=O)c1cc(F)cc(F)c1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide?
The InChIKey is LXAAUXWIRMQZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O/c1-18(2,3)17(24-15-7-5-4-6-14(15)22-23-24)21-16(25)11-8-12(19)10-13(20)9-11/h4-10,17H,1-3H3,(H,21,25).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide?
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide has a molecular weight of 344.37 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-3,5-difluorobenzamide is sourced from PubChem (CID 18770765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).