4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane

C13H18BrFIN — CID 91540857

IUPAC4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
SMILESCC.CC(C)I.N#Cc1ccc(CBr)cc1F
InChIInChI=1S/C8H5BrFN.C3H7I.C2H6/c9-4-6-1-2-7(5-11)8(10)3-6;1-3(2)4;1-2/h1-3H,4H2;3H,1-2H3;1-2H3
InChIKeyLHYNKKWLQZKPQL-UHFFFAOYSA-N
MW414.10 g/mol
LogP5.45
Rot. Bonds1

About 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane

4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane (PubChem CID 91540857) has the molecular formula C13H18BrFIN and a molecular weight of 414.10 g/mol. Its IUPAC name is 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane.

Molecular Properties

Compound Name4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
PubChem CID91540857
Molecular FormulaC13H18BrFIN
Molecular Weight414.10 g/mol
Exact Mass412.97
IUPAC Name4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane
SMILESCC.CC(C)I.N#Cc1ccc(CBr)cc1F
InChIInChI=1S/C8H5BrFN.C3H7I.C2H6/c9-4-6-1-2-7(5-11)8(10)3-6;1-3(2)4;1-2/h1-3H,4H2;3H,1-2H3;1-2H3
InChIKeyLHYNKKWLQZKPQL-UHFFFAOYSA-N
XLogP5.45
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.10
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 18779776
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2-fluoro-4-propan-2-ylbenzonitrile
CID 59836617
2-fluoro-4-(nitrosomethyl)benzonitrile
CID 123142497
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-fluoro-4-[(methoxyboranylideneamino)methyl]benzonitrile
CID 59108890
2-fluoro-4-(4-propylphenyl)benzonitrile
CID 15085130
2-fluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]phenyl]phenyl]ethyl]benzonitrile
CID 58699248
3-[4-(bromomethyl)-2-fluorophenoxy]-5-methoxybenzonitrile
CID 107089456
2-fluoro-4-[2-(4-methylpiperazin-1-yl)ethyl]benzonitrile
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2-fluoro-4-[4-[2-(4-propylphenyl)ethyl]phenyl]benzonitrile
CID 14766020

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane?
The IUPAC name of 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane (CID 91540857) is 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane.
What is the SMILES notation for 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane?
The canonical SMILES for 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane is CC.CC(C)I.N#Cc1ccc(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane?
The InChIKey is LHYNKKWLQZKPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN.C3H7I.C2H6/c9-4-6-1-2-7(5-11)8(10)3-6;1-3(2)4;1-2/h1-3H,4H2;3H,1-2H3;1-2H3.
What are the key properties of 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane?
4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane has a molecular weight of 414.10 g/mol, XLogP of 5.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-fluorobenzonitrile;ethane;2-iodopropane is sourced from PubChem (CID 91540857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).