N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide

C18H19FN4O — CID 18770531

IUPACN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(F)cc1)n1nnc2ccccc21
InChIInChI=1S/C18H19FN4O/c1-18(2,3)17(20-16(24)12-8-10-13(19)11-9-12)23-15-7-5-4-6-14(15)21-22-23/h4-11,17H,1-3H3,(H,20,24)
InChIKeySCKGXHWVRSXHLY-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.55
Rot. Bonds3

About N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide

N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide (PubChem CID 18770531) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide
PubChem CID18770531
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC NameN-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide
SMILESCC(C)(C)C(NC(=O)c1ccc(F)cc1)n1nnc2ccccc21
InChIInChI=1S/C18H19FN4O/c1-18(2,3)17(20-16(24)12-8-10-13(19)11-9-12)23-15-7-5-4-6-14(15)21-22-23/h4-11,17H,1-3H3,(H,20,24)
InChIKeySCKGXHWVRSXHLY-UHFFFAOYSA-N
XLogP3.55
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.55
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]-4-fluorobenzamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide (CID 18770531) is N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide is CC(C)(C)C(NC(=O)c1ccc(F)cc1)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide?
The InChIKey is SCKGXHWVRSXHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O/c1-18(2,3)17(20-16(24)12-8-10-13(19)11-9-12)23-15-7-5-4-6-14(15)21-22-23/h4-11,17H,1-3H3,(H,20,24).
What are the key properties of N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide?
N-[1-(benzotriazol-1-yl)-2,2-dimethylpropyl]-4-fluorobenzamide has a molecular weight of 326.38 g/mol, XLogP of 3.55, 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]-4-fluorobenzamide is sourced from PubChem (CID 18770531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).