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

C16H11BrFNO — CID 61299084

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C16H11BrFNO/c17-14-7-8-15(18)13(10-14)11-19-16(20)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,11H2,(H,19,20)
InChIKeyWRAWVEDYZKXBJR-UHFFFAOYSA-N
MW332.17 g/mol
LogP3.26
Rot. Bonds2

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

N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide (PubChem CID 61299084) has the molecular formula C16H11BrFNO and a molecular weight of 332.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide
PubChem CID61299084
Molecular FormulaC16H11BrFNO
Molecular Weight332.17 g/mol
Exact Mass331.00
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide
SMILESO=C(C#Cc1ccccc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C16H11BrFNO/c17-14-7-8-15(18)13(10-14)11-19-16(20)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,11H2,(H,19,20)
InChIKeyWRAWVEDYZKXBJR-UHFFFAOYSA-N
XLogP3.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 53.26
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

N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-2-phenylacetamide
CID 61298690
N-(4-bromo-2-fluorophenyl)-3-phenylprop-2-ynamide
CID 43246939
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
1-[(5-bromo-2-fluorophenyl)methyl]-3-(2-phenylphenyl)urea
CID 74228460
N-[(5-bromo-2-fluorophenyl)methyl]-4-phenylbutanamide
CID 46485276
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[(5-bromo-2-fluorophenyl)methyl]-2-iodobenzamide
CID 46592497
(2R)-N-[(5-bromo-2-fluorophenyl)methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
CID 58960075
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-difluorobenzamide
CID 62650266
N-[(2-fluorophenyl)methyl]carbamoyl bromide
CID 115193660

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide (CID 61299084) is N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide is O=C(C#Cc1ccccc1)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide?
The InChIKey is WRAWVEDYZKXBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrFNO/c17-14-7-8-15(18)13(10-14)11-19-16(20)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,11H2,(H,19,20).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide?
N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide has a molecular weight of 332.17 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-phenylprop-2-ynamide is sourced from PubChem (CID 61299084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).