2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile

C14H19FN2O — CID 43580136

IUPAC2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile
SMILESCOC(C)(C)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C14H19FN2O/c1-10(8-14(2,3)18-4)17-13-7-5-6-12(15)11(13)9-16/h5-7,10,17H,8H2,1-4H3
InChIKeyTVQXSBQRLQUDSC-UHFFFAOYSA-N
MW250.32 g/mol
LogP3.31
Rot. Bonds5

About 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile

2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile (PubChem CID 43580136) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile
PubChem CID43580136
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile
SMILESCOC(C)(C)CC(C)Nc1cccc(F)c1C#N
InChIInChI=1S/C14H19FN2O/c1-10(8-14(2,3)18-4)17-13-7-5-6-12(15)11(13)9-16/h5-7,10,17H,8H2,1-4H3
InChIKeyTVQXSBQRLQUDSC-UHFFFAOYSA-N
XLogP3.31
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile (CID 43580136) is 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile is COC(C)(C)CC(C)Nc1cccc(F)c1C#N.
What is the InChIKey of 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile?
The InChIKey is TVQXSBQRLQUDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-10(8-14(2,3)18-4)17-13-7-5-6-12(15)11(13)9-16/h5-7,10,17H,8H2,1-4H3.
What are the key properties of 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile?
2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile has a molecular weight of 250.32 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-methoxy-4-methylpentan-2-yl)amino]benzonitrile is sourced from PubChem (CID 43580136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).