4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide

C13H15BrFNO3 — CID 79039692

IUPAC4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO3/c14-10-2-1-9(7-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17)
InChIKeyUQTSSPZOUHDATH-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.86
Rot. Bonds3

About 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide

4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide (PubChem CID 79039692) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
PubChem CID79039692
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
SMILESO=C(NCC1(O)CCOCC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C13H15BrFNO3/c14-10-2-1-9(7-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17)
InChIKeyUQTSSPZOUHDATH-UHFFFAOYSA-N
XLogP1.86
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-3-fluoro-N-[(1-hydroxycyclohexyl)methyl]benzamide
CID 64865903
3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 71989568
4-bromo-N-[[1-(chloromethyl)cyclopropyl]methyl]-3-fluorobenzamide
CID 115455941
4-amino-3-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099036
2-bromo-4-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039867
N-[(4-hydroxyoxan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 79037313
4-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-3-fluorobenzamide
CID 103969816
3-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]-4-methylbenzamide
CID 103849475
3-fluoro-N-[[(3S)-3-hydroxyoxolan-3-yl]methyl]-4-methoxybenzamide
CID 129413929
3-bromo-4-fluoro-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]benzamide
CID 107952526
3-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-4-methylbenzamide
CID 79040021
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The IUPAC name of 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide (CID 79039692) is 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The canonical SMILES for 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide is O=C(NCC1(O)CCOCC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
The InChIKey is UQTSSPZOUHDATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c14-10-2-1-9(7-11(10)15)12(17)16-8-13(18)3-5-19-6-4-13/h1-2,7,18H,3-6,8H2,(H,16,17).
What are the key properties of 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide?
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide has a molecular weight of 332.17 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide is sourced from PubChem (CID 79039692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).