4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile

C10H7BrFNO — CID 131168219

IUPAC4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
SMILESCC(=O)C(Br)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H7BrFNO/c1-6(14)10(11)7-2-3-8(5-13)9(12)4-7/h2-4,10H,1H3
InChIKeyGUMUXTARNUPZAP-UHFFFAOYSA-N
MW256.07 g/mol
LogP2.72
Rot. Bonds2

About 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile

4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile (PubChem CID 131168219) has the molecular formula C10H7BrFNO and a molecular weight of 256.07 g/mol. Its IUPAC name is 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
PubChem CID131168219
Molecular FormulaC10H7BrFNO
Molecular Weight256.07 g/mol
Exact Mass254.97
IUPAC Name4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile
SMILESCC(=O)C(Br)c1ccc(C#N)c(F)c1
InChIInChI=1S/C10H7BrFNO/c1-6(14)10(11)7-2-3-8(5-13)9(12)4-7/h2-4,10H,1H3
InChIKeyGUMUXTARNUPZAP-UHFFFAOYSA-N
XLogP2.72
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.07
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-1-(3-fluoro-4-methylsulfanylphenyl)propan-2-one
CID 130864227
2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-amino-2-(4-cyano-3-fluorophenyl)acetic acid
CID 55297389
3-(4-cyano-3-fluorophenyl)-2,3-dihydroxypropanoic acid
CID 170823998
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
4-(1-aminopropyl)-2-fluorobenzonitrile
CID 55283000
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
2-fluoro-4-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]benzonitrile
CID 103930722
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
2-fluoro-4-[hydroxy(pyridin-4-yl)methyl]benzonitrile
CID 156870865
2-fluoro-4-methylsulfinylbenzonitrile
CID 174846235
2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
CID 18009111

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile?
The IUPAC name of 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile (CID 131168219) is 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile is CC(=O)C(Br)c1ccc(C#N)c(F)c1.
What is the InChIKey of 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile?
The InChIKey is GUMUXTARNUPZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO/c1-6(14)10(11)7-2-3-8(5-13)9(12)4-7/h2-4,10H,1H3.
What are the key properties of 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile?
4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile has a molecular weight of 256.07 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-oxopropyl)-2-fluorobenzonitrile is sourced from PubChem (CID 131168219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).