[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

C14H18BrF3N2O3 — CID 118419916

IUPAC[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ncc(Br)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H18BrF3N2O3/c1-8(5-13(2,3)20-12(21)22)7-23-11-10(14(16,17)18)4-9(15)6-19-11/h4,6,8,20H,5,7H2,1-3H3,(H,21,22)
InChIKeyLIHKRYMAWFTCGA-UHFFFAOYSA-N
MW399.21 g/mol
LogP4.31
Rot. Bonds6

About [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid

[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 118419916) has the molecular formula C14H18BrF3N2O3 and a molecular weight of 399.21 g/mol. Its IUPAC name is [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID118419916
Molecular FormulaC14H18BrF3N2O3
Molecular Weight399.21 g/mol
Exact Mass398.05
IUPAC Name[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(COc1ncc(Br)cc1C(F)(F)F)CC(C)(C)NC(=O)O
InChIInChI=1S/C14H18BrF3N2O3/c1-8(5-13(2,3)20-12(21)22)7-23-11-10(14(16,17)18)4-9(15)6-19-11/h4,6,8,20H,5,7H2,1-3H3,(H,21,22)
InChIKeyLIHKRYMAWFTCGA-UHFFFAOYSA-N
XLogP4.31
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 118419916) is [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(COc1ncc(Br)cc1C(F)(F)F)CC(C)(C)NC(=O)O.
What is the InChIKey of [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is LIHKRYMAWFTCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O3/c1-8(5-13(2,3)20-12(21)22)7-23-11-10(14(16,17)18)4-9(15)6-19-11/h4,6,8,20H,5,7H2,1-3H3,(H,21,22).
What are the key properties of [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 399.21 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 118419916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).