N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide

C13H14BrFN2O3 — CID 111629813

IUPACN'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide
SMILESO=C(NCC1(CO)CC1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O3/c14-8-1-2-10(9(15)5-8)17-12(20)11(19)16-6-13(7-18)3-4-13/h1-2,5,18H,3-4,6-7H2,(H,16,19)(H,17,20)
InChIKeyBLMPLXZYQTWMQS-UHFFFAOYSA-N
MW345.17 g/mol
LogP1.42
Rot. Bonds4

About N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide

N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide (PubChem CID 111629813) has the molecular formula C13H14BrFN2O3 and a molecular weight of 345.17 g/mol. Its IUPAC name is N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide
PubChem CID111629813
Molecular FormulaC13H14BrFN2O3
Molecular Weight345.17 g/mol
Exact Mass344.02
IUPAC NameN'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide
SMILESO=C(NCC1(CO)CC1)C(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H14BrFN2O3/c14-8-1-2-10(9(15)5-8)17-12(20)11(19)16-6-13(7-18)3-4-13/h1-2,5,18H,3-4,6-7H2,(H,16,19)(H,17,20)
InChIKeyBLMPLXZYQTWMQS-UHFFFAOYSA-N
XLogP1.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-bromo-2-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]oxamide
CID 111435537
1-(2,4-difluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683139
N'-(4-bromo-2-fluorophenyl)-N-(3-methylbutyl)oxamide
CID 47147984
2-[1-[[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443079
N-(4-bromo-2-fluorophenyl)-2-oxopropanamide
CID 144805374
1-(4-bromo-2-fluorophenyl)-3-phenylurea
CID 897521
6-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]naphthalene-2-carboxamide
CID 115283360
N'-(4-bromo-2-fluorophenyl)-N-(3-ethoxypropyl)oxamide
CID 47147953
(E)-3-(5-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]prop-2-enamide
CID 115362482
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide?
The IUPAC name of N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide (CID 111629813) is N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide.
What is the SMILES notation for N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide?
The canonical SMILES for N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide is O=C(NCC1(CO)CC1)C(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide?
The InChIKey is BLMPLXZYQTWMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O3/c14-8-1-2-10(9(15)5-8)17-12(20)11(19)16-6-13(7-18)3-4-13/h1-2,5,18H,3-4,6-7H2,(H,16,19)(H,17,20).
What are the key properties of N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide?
N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide has a molecular weight of 345.17 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-2-fluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]oxamide is sourced from PubChem (CID 111629813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).