N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide

C12H14F2N4O2 — CID 104857209

IUPACN-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC(F)(F)CO)ccc21
InChIInChI=1S/C12H14F2N4O2/c1-2-18-10-4-3-8(5-9(10)16-17-18)11(20)15-6-12(13,14)7-19/h3-5,19H,2,6-7H2,1H3,(H,15,20)
InChIKeyNABJNPJZQORCHP-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.81
Rot. Bonds5

About N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide

N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide (PubChem CID 104857209) has the molecular formula C12H14F2N4O2 and a molecular weight of 284.27 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
PubChem CID104857209
Molecular FormulaC12H14F2N4O2
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
SMILESCCn1nnc2cc(C(=O)NCC(F)(F)CO)ccc21
InChIInChI=1S/C12H14F2N4O2/c1-2-18-10-4-3-8(5-9(10)16-17-18)11(20)15-6-12(13,14)7-19/h3-5,19H,2,6-7H2,1H3,(H,15,20)
InChIKeyNABJNPJZQORCHP-UHFFFAOYSA-N
XLogP0.81
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-N-(3-hydroxy-2-methylpropyl)benzotriazole-5-carboxamide
CID 65031697
1-ethyl-N-(3-hydroxy-2,2,4-trimethylpentyl)benzotriazole-5-carboxamide
CID 109380792
1-ethyl-N-[3-(hydroxymethyl)pentan-3-yl]benzotriazole-5-carboxamide
CID 62520841
N-butyl-1-ethylbenzotriazole-5-carboxamide
CID 18106233
1-ethyl-N-prop-2-ynylbenzotriazole-5-carboxamide
CID 30600317
1-ethyl-N-(6-hydroxyhexyl)benzotriazole-5-carboxamide
CID 103918979
1-ethyl-N-methyl-N-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]methyl]benzotriazole-5-carboxamide
CID 30806374
1-ethyl-N-hexylbenzotriazole-5-carboxamide
CID 51339254
1-ethyl-N-(3-ethyl-2-hydroxypentyl)benzotriazole-5-carboxamide
CID 111115972
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
N-[[4-(ethoxymethyl)phenyl]methyl]-1-ethylbenzotriazole-5-carboxamide
CID 30873001
1-ethyl-N-[2-(trifluoromethoxy)phenyl]benzotriazole-5-carboxamide
CID 27298510

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide (CID 104857209) is N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide is CCn1nnc2cc(C(=O)NCC(F)(F)CO)ccc21.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is NABJNPJZQORCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O2/c1-2-18-10-4-3-8(5-9(10)16-17-18)11(20)15-6-12(13,14)7-19/h3-5,19H,2,6-7H2,1H3,(H,15,20).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide?
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 284.27 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 104857209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).