N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide

C15H20BrFN2O2 — CID 122224391

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide
SMILESCC(C)N(C(=O)C(=O)NCc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C15H20BrFN2O2/c1-9(2)19(10(3)4)15(21)14(20)18-8-11-7-12(16)5-6-13(11)17/h5-7,9-10H,8H2,1-4H3,(H,18,20)
InChIKeyFWVVRCOKAISIND-UHFFFAOYSA-N
MW359.24 g/mol
LogP2.85
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide

N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide (PubChem CID 122224391) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide
PubChem CID122224391
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide
SMILESCC(C)N(C(=O)C(=O)NCc1cc(Br)ccc1F)C(C)C
InChIInChI=1S/C15H20BrFN2O2/c1-9(2)19(10(3)4)15(21)14(20)18-8-11-7-12(16)5-6-13(11)17/h5-7,9-10H,8H2,1-4H3,(H,18,20)
InChIKeyFWVVRCOKAISIND-UHFFFAOYSA-N
XLogP2.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 9363380
(2S)-2-[(4-bromobenzyl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 44403029
2-[(4-bromophenyl)methyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 2503963
2-[(4-bromophenyl)methyl-methylamino]-N-(3-phenylpropyl)acetamide
CID 2649393
2-[(4-bromophenyl)methyl-methylamino]-N-(cyclohexylmethyl)propanamide
CID 4883221
(2S)-N-[(2-bromo-4-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67458149
(2S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458668
(2S)-N-[(2-bromophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67460094
2-[(4-bromophenyl)methyl-methylamino]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 2541418
2-[(4-bromophenyl)methyl-methylamino]-N-(1-phenylethyl)acetamide
CID 4876507
1-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 47449090
N-[(2-bromophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-2-methylazetidine-2-carboxamide
CID 49789636

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide (CID 122224391) is N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide is CC(C)N(C(=O)C(=O)NCc1cc(Br)ccc1F)C(C)C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide?
The InChIKey is FWVVRCOKAISIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-9(2)19(10(3)4)15(21)14(20)18-8-11-7-12(16)5-6-13(11)17/h5-7,9-10H,8H2,1-4H3,(H,18,20).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide?
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide has a molecular weight of 359.24 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-di(propan-2-yl)oxamide is sourced from PubChem (CID 122224391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).