3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide

C10H6Br2FNO — CID 131097698

IUPAC3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
SMILESO=C(C#CBr)NCc1cc(F)ccc1Br
InChIInChI=1S/C10H6Br2FNO/c11-4-3-10(15)14-6-7-5-8(13)1-2-9(7)12/h1-2,5H,6H2,(H,14,15)
InChIKeyBVBNIRDXCFUZFF-UHFFFAOYSA-N
MW334.97 g/mol
LogP2.56
Rot. Bonds2

About 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide

3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide (PubChem CID 131097698) has the molecular formula C10H6Br2FNO and a molecular weight of 334.97 g/mol. Its IUPAC name is 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide.

Molecular Properties

Compound Name3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
PubChem CID131097698
Molecular FormulaC10H6Br2FNO
Molecular Weight334.97 g/mol
Exact Mass332.88
IUPAC Name3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide
SMILESO=C(C#CBr)NCc1cc(F)ccc1Br
InChIInChI=1S/C10H6Br2FNO/c11-4-3-10(15)14-6-7-5-8(13)1-2-9(7)12/h1-2,5H,6H2,(H,14,15)
InChIKeyBVBNIRDXCFUZFF-UHFFFAOYSA-N
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.97
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(2-bromo-5-fluorophenyl)methyl]acetamide
CID 63679531
N-[(2-bromo-5-fluorophenyl)methyl]butanamide
CID 61062956
N-[(2-bromo-5-fluorophenyl)methyl]-2-chloropropanamide
CID 61017025
N-[(2-bromo-5-fluorophenyl)methyl]-2-(2-methoxyphenyl)acetamide
CID 55900087
2-amino-N-[2-[(2-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 54902515
1-[(2-bromo-5-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338194
1-[(2-bromo-5-fluorophenyl)methyl]-3-[(2S)-2-methoxypropyl]urea
CID 99830556
(1S,6R)-6-[(2-bromo-5-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93444649
methyl 4-[(2-bromo-5-fluorophenyl)methylamino]-4-oxobutanoate
CID 47312249
(2R)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 103929422
6-acetamido-N-[(2-bromo-5-fluorophenyl)methyl]hexanamide
CID 47063585
(2S)-2-amino-N-[(2-bromo-5-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708234

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide?
The IUPAC name of 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide (CID 131097698) is 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide.
What is the SMILES notation for 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide?
The canonical SMILES for 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide is O=C(C#CBr)NCc1cc(F)ccc1Br.
What is the InChIKey of 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide?
The InChIKey is BVBNIRDXCFUZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Br2FNO/c11-4-3-10(15)14-6-7-5-8(13)1-2-9(7)12/h1-2,5H,6H2,(H,14,15).
What are the key properties of 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide?
3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide has a molecular weight of 334.97 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2-bromo-5-fluorophenyl)methyl]prop-2-ynamide is sourced from PubChem (CID 131097698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).