N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide

C17H17FN4O — CID 17027240

IUPACN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H17FN4O/c1-17(2,3)16(23)19-12-6-9-14-15(10-12)21-22(20-14)13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H,19,23)
InChIKeyQEZILZDYKYYQPB-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.54
Rot. Bonds2

About N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide

N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide (PubChem CID 17027240) has the molecular formula C17H17FN4O and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide
PubChem CID17027240
Molecular FormulaC17H17FN4O
Molecular Weight312.35 g/mol
Exact Mass312.14
IUPAC NameN-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1
InChIInChI=1S/C17H17FN4O/c1-17(2,3)16(23)19-12-6-9-14-15(10-12)21-22(20-14)13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H,19,23)
InChIKeyQEZILZDYKYYQPB-UHFFFAOYSA-N
XLogP3.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide (CID 17027240) is N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1.
What is the InChIKey of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide?
The InChIKey is QEZILZDYKYYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O/c1-17(2,3)16(23)19-12-6-9-14-15(10-12)21-22(20-14)13-7-4-11(18)5-8-13/h4-10H,1-3H3,(H,19,23).
What are the key properties of N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide?
N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide has a molecular weight of 312.35 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)benzotriazol-5-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 17027240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).