2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile

C18H19FN2 — CID 43402732

IUPAC2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
SMILESCC(C)c1ccc(C(C)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C18H19FN2/c1-12(2)14-7-9-15(10-8-14)13(3)21-18-6-4-5-17(19)16(18)11-20/h4-10,12-13,21H,1-3H3
InChIKeyXLMXQXIOVCUNQK-UHFFFAOYSA-N
MW282.36 g/mol
LogP4.99
Rot. Bonds4

About 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile

2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile (PubChem CID 43402732) has the molecular formula C18H19FN2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
PubChem CID43402732
Molecular FormulaC18H19FN2
Molecular Weight282.36 g/mol
Exact Mass282.15
IUPAC Name2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
SMILESCC(C)c1ccc(C(C)Nc2cccc(F)c2C#N)cc1
InChIInChI=1S/C18H19FN2/c1-12(2)14-7-9-15(10-8-14)13(3)21-18-6-4-5-17(19)16(18)11-20/h4-10,12-13,21H,1-3H3
InChIKeyXLMXQXIOVCUNQK-UHFFFAOYSA-N
XLogP4.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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2-fluoro-6-[[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]benzonitrile
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2-fluoro-6-(4-methylpentan-2-ylamino)benzonitrile
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2-fluoro-6-(2-methylpentan-3-ylamino)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile (CID 43402732) is 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile is CC(C)c1ccc(C(C)Nc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile?
The InChIKey is XLMXQXIOVCUNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2/c1-12(2)14-7-9-15(10-8-14)13(3)21-18-6-4-5-17(19)16(18)11-20/h4-10,12-13,21H,1-3H3.
What are the key properties of 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile?
2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile has a molecular weight of 282.36 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43402732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).