5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile

C19H18F2N2 — CID 142503046

IUPAC5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1c(F)ccc(N)c1F
InChIInChI=1S/C19H18F2N2/c1-4-5-14(18-16(20)6-7-17(23)19(18)21)15-9-13(10-22)11(2)8-12(15)3/h5-9H,4,23H2,1-3H3/b14-5+
InChIKeyOHWUDZFGGDWSII-LHHJGKSTSA-N
MW312.36 g/mol
LogP4.88
Rot. Bonds3

About 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile

5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile (PubChem CID 142503046) has the molecular formula C19H18F2N2 and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
PubChem CID142503046
Molecular FormulaC19H18F2N2
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile
SMILESCC/C=C(\c1cc(C#N)c(C)cc1C)c1c(F)ccc(N)c1F
InChIInChI=1S/C19H18F2N2/c1-4-5-14(18-16(20)6-7-17(23)19(18)21)15-9-13(10-22)11(2)8-12(15)3/h5-9H,4,23H2,1-3H3/b14-5+
InChIKeyOHWUDZFGGDWSII-LHHJGKSTSA-N
XLogP4.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-1-(5-amino-4-ethyl-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile
CID 142503290
5-[(E)-1-(5-amino-4-fluoro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;4-methylcyclohexan-1-ol
CID 142503369
5-[(E)-1-(5-amino-4-chloro-3-pyridinyl)but-1-enyl]-2,4-dimethylbenzonitrile;ethane;formamide;methylcyclohexane
CID 142502970
5-but-1-en-2-yl-2,4-dimethylbenzonitrile
CID 134513277
ethyl 3-amino-2,6-difluorobenzoate
CID 23137423
2,4-dimethyl-5-[(E)-1-[4-methyl-5-(methylamino)-3-pyridinyl]but-1-enyl]benzonitrile;ethane;methylcyclobutane;propane
CID 142503023
4-amino-2-fluoro-3-methylbenzonitrile;ethane
CID 144708474
(3-amino-2,6-difluorophenyl)-(4-ethoxyphenyl)methanone
CID 79773002
5-[(3-amino-2,6-difluorophenyl)methoxy]-3-[(E)-1-phenylbut-1-enyl]pyridin-2-amine
CID 164593563
5-(2-chloroacetyl)-4-fluoro-2-methylbenzonitrile
CID 171010953
5-(2-bromoacetyl)-4-fluoro-2-methylbenzonitrile
CID 171011077
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile?
The IUPAC name of 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile (CID 142503046) is 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile.
What is the SMILES notation for 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile?
The canonical SMILES for 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile is CC/C=C(\c1cc(C#N)c(C)cc1C)c1c(F)ccc(N)c1F.
What is the InChIKey of 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile?
The InChIKey is OHWUDZFGGDWSII-LHHJGKSTSA-N. The full InChI is InChI=1S/C19H18F2N2/c1-4-5-14(18-16(20)6-7-17(23)19(18)21)15-9-13(10-22)11(2)8-12(15)3/h5-9H,4,23H2,1-3H3/b14-5+.
What are the key properties of 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile?
5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile has a molecular weight of 312.36 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-(3-amino-2,6-difluorophenyl)but-1-enyl]-2,4-dimethylbenzonitrile is sourced from PubChem (CID 142503046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).