N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide

C13H15BrF3NO4 — CID 171884212

IUPACN-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO4/c1-7(19)18-5-4-10(20)12(21)9-3-2-8(14)6-11(9)22-13(15,16)17/h2-3,6,10,12,20-21H,4-5H2,1H3,(H,18,19)
InChIKeyZNSFWPOPHRCRLT-UHFFFAOYSA-N
MW386.16 g/mol
LogP2.27
Rot. Bonds6

About N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide

N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide (PubChem CID 171884212) has the molecular formula C13H15BrF3NO4 and a molecular weight of 386.16 g/mol. Its IUPAC name is N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
PubChem CID171884212
Molecular FormulaC13H15BrF3NO4
Molecular Weight386.16 g/mol
Exact Mass385.01
IUPAC NameN-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
SMILESCC(=O)NCCC(O)C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C13H15BrF3NO4/c1-7(19)18-5-4-10(20)12(21)9-3-2-8(14)6-11(9)22-13(15,16)17/h2-3,6,10,12,20-21H,4-5H2,1H3,(H,18,19)
InChIKeyZNSFWPOPHRCRLT-UHFFFAOYSA-N
XLogP2.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(4-bromo-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171884118
4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
CID 171900337
N-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883930
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
N-[4-(2-acetylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883001
N-[3,4-dihydroxy-4-(2,3,4-trifluorophenyl)butyl]acetamide
CID 171882871
N-[4-[2-fluoro-4-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882960
2-(4-acetamido-1,2-dihydroxybutyl)-5-methoxybenzoic acid
CID 171883663
2-[2-(4-acetamido-1,2-dihydroxybutyl)-5-chlorophenoxy]acetic acid
CID 171883931
N-[4-[2-cyano-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171883958
9H-fluoren-9-ylmethyl N-[4-(4-bromo-2-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171887754
N-[4-(2,5-difluorophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882620

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide?
The IUPAC name of N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide (CID 171884212) is N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide.
What is the SMILES notation for N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide?
The canonical SMILES for N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide is CC(=O)NCCC(O)C(O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide?
The InChIKey is ZNSFWPOPHRCRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF3NO4/c1-7(19)18-5-4-10(20)12(21)9-3-2-8(14)6-11(9)22-13(15,16)17/h2-3,6,10,12,20-21H,4-5H2,1H3,(H,18,19).
What are the key properties of N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide?
N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide has a molecular weight of 386.16 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide is sourced from PubChem (CID 171884212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).