4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride

C11H12ClFN2O — CID 68773002

IUPAC4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCC(F)=CCN)cc1
InChIInChI=1S/C11H11FN2O.ClH/c12-10(5-6-13)8-15-11-3-1-9(7-14)2-4-11;/h1-5H,6,8,13H2;1H
InChIKeyLTIKOPJKNKGLKA-UHFFFAOYSA-N
MW242.68 g/mol
LogP2.17
Rot. Bonds4

About 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride

4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride (PubChem CID 68773002) has the molecular formula C11H12ClFN2O and a molecular weight of 242.68 g/mol. Its IUPAC name is 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride
PubChem CID68773002
Molecular FormulaC11H12ClFN2O
Molecular Weight242.68 g/mol
Exact Mass242.06
IUPAC Name4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(OCC(F)=CCN)cc1
InChIInChI=1S/C11H11FN2O.ClH/c12-10(5-6-13)8-15-11-3-1-9(7-14)2-4-11;/h1-5H,6,8,13H2;1H
InChIKeyLTIKOPJKNKGLKA-UHFFFAOYSA-N
XLogP2.17
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(Z)-3-fluoro-4-[4-(2-piperidin-1-ylethylsulfonyl)phenoxy]but-2-en-1-amine
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4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
N'-[2-(4-cyanophenoxy)acetyl]-2-methylpropanehydrazide
CID 24672619
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[2-(2,4-dihydroxyphenyl)-2-oxoethoxy]benzonitrile
CID 38900024
ethyl N-[[2-(4-cyanophenoxy)acetyl]amino]carbamate
CID 7978445
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-cyanophenoxy)acetate
CID 9141078
(4-cyanophenyl) 2-(4-chlorophenoxy)acetate
CID 4810628

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride?
The IUPAC name of 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride (CID 68773002) is 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride?
The canonical SMILES for 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride is Cl.N#Cc1ccc(OCC(F)=CCN)cc1.
What is the InChIKey of 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride?
The InChIKey is LTIKOPJKNKGLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O.ClH/c12-10(5-6-13)8-15-11-3-1-9(7-14)2-4-11;/h1-5H,6,8,13H2;1H.
What are the key properties of 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride?
4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride has a molecular weight of 242.68 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-fluorobut-2-enoxy)benzonitrile;hydrochloride is sourced from PubChem (CID 68773002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).