2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile

C17H13BrFNO — CID 79698194

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C17H13BrFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-15(18)9-16(19)8-13/h2-9H,10H2,1H3
InChIKeyAACUMSLDNQKEHA-UHFFFAOYSA-N
MW346.20 g/mol
LogP4.18
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile

2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile (PubChem CID 79698194) has the molecular formula C17H13BrFNO and a molecular weight of 346.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
PubChem CID79698194
Molecular FormulaC17H13BrFNO
Molecular Weight346.20 g/mol
Exact Mass345.02
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)(Cc1cc(F)cc(Br)c1)c1ccccc1
InChIInChI=1S/C17H13BrFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-15(18)9-16(19)8-13/h2-9H,10H2,1H3
InChIKeyAACUMSLDNQKEHA-UHFFFAOYSA-N
XLogP4.18
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluoro-2-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 114349730
2-[(2-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 66431752
2-[(2-chloro-4-methylphenyl)methyl]-3-oxo-2-phenylbutanenitrile
CID 106870514
2-(aminomethyl)-3-(3-bromo-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508102
2-(2-chloroethyl)-3-oxo-2-phenylbutanenitrile
CID 83261396
2-acetyl-2-phenylpentanenitrile
CID 66432570
2-[(3-bromo-5-fluorophenyl)methyl]-2-ethylbutanoic acid
CID 79702744
3-oxo-2-phenyl-2-(1,3-thiazol-5-ylmethyl)butanenitrile
CID 112645130
1-(3-bromo-5-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446397
1-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-3,5-difluorobenzene
CID 105411144
2-[(3,5-difluorophenyl)methyl]-2-phenylpropane-1,3-diol
CID 105411067
1-(3-bromo-5-fluorophenyl)-2-(3-methylphenyl)propan-2-amine
CID 79702900

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile (CID 79698194) is 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)(Cc1cc(F)cc(Br)c1)c1ccccc1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
The InChIKey is AACUMSLDNQKEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO/c1-12(21)17(11-20,14-5-3-2-4-6-14)10-13-7-15(18)9-16(19)8-13/h2-9H,10H2,1H3.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile?
2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile has a molecular weight of 346.20 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 79698194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).