4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide

C11H11BrF3NO4 — CID 171900337

IUPAC4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO4/c12-5-1-2-6(8(3-5)20-11(13,14)15)10(19)7(17)4-9(16)18/h1-3,7,10,17,19H,4H2,(H2,16,18)
InChIKeyDBTNRPLGWFGFBY-UHFFFAOYSA-N
MW358.11 g/mol
LogP1.62
Rot. Bonds5

About 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide

4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide (PubChem CID 171900337) has the molecular formula C11H11BrF3NO4 and a molecular weight of 358.11 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
PubChem CID171900337
Molecular FormulaC11H11BrF3NO4
Molecular Weight358.11 g/mol
Exact Mass356.98
IUPAC Name4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide
SMILESNC(=O)CC(O)C(O)c1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H11BrF3NO4/c12-5-1-2-6(8(3-5)20-11(13,14)15)10(19)7(17)4-9(16)18/h1-3,7,10,17,19H,4H2,(H2,16,18)
InChIKeyDBTNRPLGWFGFBY-UHFFFAOYSA-N
XLogP1.62
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.11
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171884212
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
4-(4-amino-2-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899304
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-bromobenzoic acid
CID 171900309
4-(4-bromophenyl)-3,4-dihydroxybutanamide
CID 171900225
5-bromo-2-(trifluoromethoxy)benzamide
CID 155804273
2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
4-(2-bromo-4-chlorophenyl)-3,4-dihydroxybutanamide
CID 171900253
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3-(trifluoromethyl)benzoic acid
CID 171900114
methyl 4-[4-bromo-2-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171896734
3-[4-bromo-2-(trifluoromethoxy)anilino]-2-methylpropanamide
CID 103193128
ethyl 4-[5-amino-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanoate
CID 171898311

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide?
The IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide (CID 171900337) is 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide is NC(=O)CC(O)C(O)c1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide?
The InChIKey is DBTNRPLGWFGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO4/c12-5-1-2-6(8(3-5)20-11(13,14)15)10(19)7(17)4-9(16)18/h1-3,7,10,17,19H,4H2,(H2,16,18).
What are the key properties of 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide?
4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide has a molecular weight of 358.11 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethoxy)phenyl]-3,4-dihydroxybutanamide is sourced from PubChem (CID 171900337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).