3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole

C13H20F3N3 — CID 138535118

IUPAC3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole
SMILESCCCCN1C2=CC=C(C(F)(F)F)C(C)C2NN1C
InChIInChI=1S/C13H20F3N3/c1-4-5-8-19-11-7-6-10(13(14,15)16)9(2)12(11)17-18(19)3/h6-7,9,12,17H,4-5,8H2,1-3H3
InChIKeyYTCXYYWSBYGRAT-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.84
Rot. Bonds3

About 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole

3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole (PubChem CID 138535118) has the molecular formula C13H20F3N3 and a molecular weight of 275.32 g/mol. Its IUPAC name is 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole.

Molecular Properties

Compound Name3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole
PubChem CID138535118
Molecular FormulaC13H20F3N3
Molecular Weight275.32 g/mol
Exact Mass275.16
IUPAC Name3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole
SMILESCCCCN1C2=CC=C(C(F)(F)F)C(C)C2NN1C
InChIInChI=1S/C13H20F3N3/c1-4-5-8-19-11-7-6-10(13(14,15)16)9(2)12(11)17-18(19)3/h6-7,9,12,17H,4-5,8H2,1-3H3
InChIKeyYTCXYYWSBYGRAT-UHFFFAOYSA-N
XLogP2.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-6-(pyrrolidin-3-ylmethyl)-4-(trifluoromethyl)-1,2-dihydropyridine
CID 135135451
(2R)-1-(2,3,3a,4-tetrahydro-1H-indazol-4-yl)-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 170728245
2,3-Dimethyl-6-(pyrrolidin-3-ylmethyl)-5-(trifluoromethyl)-1,2-dihydropyridine
CID 162608252
2,5,6-trimethyl-3-propyl-3a,4-dihydro-1H-benzotriazole
CID 134239617

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole?
The IUPAC name of 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole (CID 138535118) is 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole.
What is the SMILES notation for 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole?
The canonical SMILES for 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole is CCCCN1C2=CC=C(C(F)(F)F)C(C)C2NN1C.
What is the InChIKey of 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole?
The InChIKey is YTCXYYWSBYGRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3/c1-4-5-8-19-11-7-6-10(13(14,15)16)9(2)12(11)17-18(19)3/h6-7,9,12,17H,4-5,8H2,1-3H3.
What are the key properties of 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole?
3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole has a molecular weight of 275.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2,7-dimethyl-6-(trifluoromethyl)-7,7a-dihydro-1H-benzotriazole is sourced from PubChem (CID 138535118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).