N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide

C12H14Br2FNO2 — CID 107868120

IUPACN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H14Br2FNO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(17)5-10(9)15/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyWJHSCOKZSUQUMT-UHFFFAOYSA-N
MW383.06 g/mol
LogP3.20
Rot. Bonds5

About N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide (PubChem CID 107868120) has the molecular formula C12H14Br2FNO2 and a molecular weight of 383.06 g/mol. Its IUPAC name is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
PubChem CID107868120
Molecular FormulaC12H14Br2FNO2
Molecular Weight383.06 g/mol
Exact Mass380.94
IUPAC NameN-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide
SMILESCCC(CBr)(CBr)NC(=O)c1ccc(O)cc1F
InChIInChI=1S/C12H14Br2FNO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(17)5-10(9)15/h3-5,17H,2,6-7H2,1H3,(H,16,18)
InChIKeyWJHSCOKZSUQUMT-UHFFFAOYSA-N
XLogP3.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.06
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluorobenzamide
CID 107868190
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-hydroxybenzamide
CID 114010991
N-[3-(bromomethyl)pentan-3-yl]-2,4,5-trifluoro-3-hydroxybenzamide
CID 114315321
N-(1-chloro-3-methylpentan-3-yl)-2-fluoro-4-hydroxybenzamide
CID 106168256
N-(1-amino-2-methylpropan-2-yl)-2-fluoro-4-hydroxybenzamide
CID 107677101
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-fluoro-3-methylbenzamide
CID 114010919
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-methoxybenzamide
CID 107867840
N-[1-bromo-2-(bromomethyl)butan-2-yl]-3-chloro-2-fluorobenzamide
CID 107868066
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-chloro-2-nitrobenzamide
CID 107867979
N-[1-bromo-2-(bromomethyl)butan-2-yl]-5-fluoro-2-nitrobenzamide
CID 107867999
4-bromo-N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methoxybenzamide
CID 114010993
2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methoxybenzamide
CID 113341083

Frequently Asked Questions

What is the IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide?
The IUPAC name of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide (CID 107868120) is N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide.
What is the SMILES notation for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide?
The canonical SMILES for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide is CCC(CBr)(CBr)NC(=O)c1ccc(O)cc1F.
What is the InChIKey of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide?
The InChIKey is WJHSCOKZSUQUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2FNO2/c1-2-12(6-13,7-14)16-11(18)9-4-3-8(17)5-10(9)15/h3-5,17H,2,6-7H2,1H3,(H,16,18).
What are the key properties of N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide?
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide has a molecular weight of 383.06 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-fluoro-4-hydroxybenzamide is sourced from PubChem (CID 107868120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).