N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide

C13H11BrF3NO3 — CID 122183006

IUPACN-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide
SMILESCC(=O)NCC1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c1-7(19)18-6-9-4-8-5-10(14)2-3-11(8)21-12(9,20)13(15,16)17/h2-5,20H,6H2,1H3,(H,18,19)
InChIKeyLDQGPRGLZGHGOG-UHFFFAOYSA-N
MW366.13 g/mol
LogP2.61
Rot. Bonds2

About N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide

N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide (PubChem CID 122183006) has the molecular formula C13H11BrF3NO3 and a molecular weight of 366.13 g/mol. Its IUPAC name is N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide
PubChem CID122183006
Molecular FormulaC13H11BrF3NO3
Molecular Weight366.13 g/mol
Exact Mass364.99
IUPAC NameN-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide
SMILESCC(=O)NCC1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F
InChIInChI=1S/C13H11BrF3NO3/c1-7(19)18-6-9-4-8-5-10(14)2-3-11(8)21-12(9,20)13(15,16)17/h2-5,20H,6H2,1H3,(H,18,19)
InChIKeyLDQGPRGLZGHGOG-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide?
The IUPAC name of N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide (CID 122183006) is N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide?
The canonical SMILES for N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide is CC(=O)NCC1=Cc2cc(Br)ccc2OC1(O)C(F)(F)F.
What is the InChIKey of N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide?
The InChIKey is LDQGPRGLZGHGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF3NO3/c1-7(19)18-6-9-4-8-5-10(14)2-3-11(8)21-12(9,20)13(15,16)17/h2-5,20H,6H2,1H3,(H,18,19).
What are the key properties of N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide?
N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide has a molecular weight of 366.13 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-hydroxy-2-(trifluoromethyl)chromen-3-yl]methyl]acetamide is sourced from PubChem (CID 122183006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).