N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide

C18H18Br2FNO2 — CID 87208541

IUPACN-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide
SMILESCC(CO)(c1cc(Br)ccc1F)N(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C18H18Br2FNO2/c1-18(12-23,15-11-14(19)8-9-16(15)21)22(20)17(24)10-7-13-5-3-2-4-6-13/h2-6,8-9,11,23H,7,10,12H2,1H3
InChIKeyBDNXZSUDURFIFX-UHFFFAOYSA-N
MW459.15 g/mol
LogP4.57
Rot. Bonds6

About N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide

N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide (PubChem CID 87208541) has the molecular formula C18H18Br2FNO2 and a molecular weight of 459.15 g/mol. Its IUPAC name is N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide
PubChem CID87208541
Molecular FormulaC18H18Br2FNO2
Molecular Weight459.15 g/mol
Exact Mass456.97
IUPAC NameN-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide
SMILESCC(CO)(c1cc(Br)ccc1F)N(Br)C(=O)CCc1ccccc1
InChIInChI=1S/C18H18Br2FNO2/c1-18(12-23,15-11-14(19)8-9-16(15)21)22(20)17(24)10-7-13-5-3-2-4-6-13/h2-6,8-9,11,23H,7,10,12H2,1H3
InChIKeyBDNXZSUDURFIFX-UHFFFAOYSA-N
XLogP4.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.15
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-2-methyl-3-phenylpropan-1-amine
CID 117048225
2-(5-bromo-2-fluorophenyl)-2-(2-fluoroanilino)propanoic acid
CID 82955939
2-(5-bromo-2-fluorophenyl)-N,2-dimethylpropanehydrazide
CID 116845964
3-amino-3-(5-bromo-2-fluorophenyl)-2,2-difluorobutan-1-ol
CID 66666062
2-(5-bromo-2-fluorophenyl)-2,2-difluoroethanol
CID 116841188
4-amino-4-(5-bromo-2-fluorophenyl)-2,2-difluoropentan-1-ol
CID 71742847
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
CID 18392513
N-[(5-bromo-2-fluorophenyl)methyl]-4-phenylbutanamide
CID 46485276
1-(5-bromo-2-fluorophenyl)-1-(2-methylphenyl)ethanol
CID 79743593
2-(5-bromo-2-fluorophenyl)-2-(4-fluoroanilino)propanoic acid
CID 82955167

Frequently Asked Questions

What is the IUPAC name of N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide?
The IUPAC name of N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide (CID 87208541) is N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide is CC(CO)(c1cc(Br)ccc1F)N(Br)C(=O)CCc1ccccc1.
What is the InChIKey of N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide?
The InChIKey is BDNXZSUDURFIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2FNO2/c1-18(12-23,15-11-14(19)8-9-16(15)21)22(20)17(24)10-7-13-5-3-2-4-6-13/h2-6,8-9,11,23H,7,10,12H2,1H3.
What are the key properties of N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide?
N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide has a molecular weight of 459.15 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-N-[2-(5-bromo-2-fluorophenyl)-1-hydroxypropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 87208541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).