1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine

C10H12F2N4 — CID 82146959

IUPAC1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cn1nnc2cc(F)c(F)cc21
InChIInChI=1S/C10H12F2N4/c1-10(2,13)5-16-9-4-7(12)6(11)3-8(9)14-15-16/h3-4H,5,13H2,1-2H3
InChIKeyWOYHQWQCBRZGRQ-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.45
Rot. Bonds2

About 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine

1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine (PubChem CID 82146959) has the molecular formula C10H12F2N4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine
PubChem CID82146959
Molecular FormulaC10H12F2N4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine
SMILESCC(C)(N)Cn1nnc2cc(F)c(F)cc21
InChIInChI=1S/C10H12F2N4/c1-10(2,13)5-16-9-4-7(12)6(11)3-8(9)14-15-16/h3-4H,5,13H2,1-2H3
InChIKeyWOYHQWQCBRZGRQ-UHFFFAOYSA-N
XLogP1.45
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5,6-difluoro-2-(2-methylpropyl)benzimidazol-1-yl]-2-methylpropan-2-amine
CID 82146166
4-(5,6-difluorobenzotriazol-1-yl)butanoic acid
CID 82147401
3-[(5,6-dimethoxybenzotriazol-1-yl)methyl]pentan-3-amine
CID 82147778
4-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147114
5-ethenyl-1-ethyl-6-fluorobenzotriazole
CID 152936015
3-[(5,6-difluorobenzotriazol-1-yl)methyl]benzonitrile
CID 82147092
1-tert-butyl-5-fluorobenzotriazole
CID 90305925
6-ethenyl-3-(2,2,2-trifluoroethyl)triazolo[4,5-c]pyridine
CID 165403000
5-fluoro-1,6-dimethylbenzotriazole
CID 58514808
(2S)-1-(5,6-dichlorobenzotriazol-1-yl)butan-2-ol
CID 99703259
2-methyl-1-[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]propan-2-amine
CID 64673399
3-(2-methyl-2-methylsulfonylpropyl)benzotriazole-5-carboxylic acid
CID 82784076

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine?
The IUPAC name of 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine (CID 82146959) is 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine.
What is the SMILES notation for 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine?
The canonical SMILES for 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine is CC(C)(N)Cn1nnc2cc(F)c(F)cc21.
What is the InChIKey of 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine?
The InChIKey is WOYHQWQCBRZGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N4/c1-10(2,13)5-16-9-4-7(12)6(11)3-8(9)14-15-16/h3-4H,5,13H2,1-2H3.
What are the key properties of 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine?
1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine has a molecular weight of 226.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-difluorobenzotriazol-1-yl)-2-methylpropan-2-amine is sourced from PubChem (CID 82146959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).