N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide

C12H15BrFNO2 — CID 115186586

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17)
InChIKeyWIQQXNPIWDANCR-UHFFFAOYSA-N
MW304.16 g/mol
LogP2.22
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide

N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide (PubChem CID 115186586) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
PubChem CID115186586
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C12H15BrFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17)
InChIKeyWIQQXNPIWDANCR-UHFFFAOYSA-N
XLogP2.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186572
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]pentanamide
CID 61300631
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide
CID 24753291
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]hexanamide
CID 61301214
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methoxypropanamide
CID 106112585
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
2-(aminomethyl)-N-[(5-bromo-2-methylphenyl)methyl]butanamide
CID 115187003
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-5-fluorobenzamide
CID 63529302
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-2-phenylacetamide
CID 61298690

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide (CID 115186586) is N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide is CCC(CO)C(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The InChIKey is WIQQXNPIWDANCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide has a molecular weight of 304.16 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide is sourced from PubChem (CID 115186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).