1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid

C17H22F3N3O3 — CID 145365663

IUPAC1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid
SMILESCCCC(C)(C)c1ccc(OC(F)(F)F)cc1.Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H17F3O.C4H5N3O2/c1-4-9-12(2,3)10-5-7-11(8-6-10)17-13(14,15)16;1-7-2-3(4(8)9)5-6-7/h5-8H,4,9H2,1-3H3;2H,1H3,(H,8,9)
InChIKeyVFSGAGZUZQFFPK-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.18
Rot. Bonds5

About 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid

1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid (PubChem CID 145365663) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid
PubChem CID145365663
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid
SMILESCCCC(C)(C)c1ccc(OC(F)(F)F)cc1.Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H17F3O.C4H5N3O2/c1-4-9-12(2,3)10-5-7-11(8-6-10)17-13(14,15)16;1-7-2-3(4(8)9)5-6-7/h5-8H,4,9H2,1-3H3;2H,1H3,(H,8,9)
InChIKeyVFSGAGZUZQFFPK-UHFFFAOYSA-N
XLogP4.18
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene
CID 134341639
2,2-difluoro-1-(1-methyltriazol-4-yl)propan-1-one
CID 130757123
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
1-(1-methyltriazol-4-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 112735754
2,2-difluoro-3-(1-methyltriazol-4-yl)propanoic acid
CID 165462011
1-benzyl-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 134003826
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
1-methyl-N-[(2R)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]triazole-4-carboxamide
CID 99873774
2-(butan-2-ylamino)-2-[4-(trifluoromethoxy)phenyl]acetic acid
CID 61024530
1-(4-butoxyphenyl)triazole-4-carboxylic acid
CID 82201477
N-(4-tert-butylphenyl)-1-methyltriazole-4-carboxamide
CID 110439460
1-[2-[(2-hydroxy-2-methylpentyl)amino]ethyl]triazole-4-carboxylic acid
CID 106294589

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid?
The IUPAC name of 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid (CID 145365663) is 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid?
The canonical SMILES for 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid is CCCC(C)(C)c1ccc(OC(F)(F)F)cc1.Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid?
The InChIKey is VFSGAGZUZQFFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O.C4H5N3O2/c1-4-9-12(2,3)10-5-7-11(8-6-10)17-13(14,15)16;1-7-2-3(4(8)9)5-6-7/h5-8H,4,9H2,1-3H3;2H,1H3,(H,8,9).
What are the key properties of 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid?
1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid has a molecular weight of 373.38 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-2-yl)-4-(trifluoromethoxy)benzene;1-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 145365663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).