2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile

C17H17FN2 — CID 79055455

IUPAC2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2cc(C)ccc2C)c1
InChIInChI=1S/C17H17FN2/c1-11-4-5-13(3)16(8-11)17(10-19)20-15-7-12(2)6-14(18)9-15/h4-9,17,20H,1-3H3
InChIKeyJBXHQRFGHLATGH-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.43
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile

2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile (PubChem CID 79055455) has the molecular formula C17H17FN2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile
PubChem CID79055455
Molecular FormulaC17H17FN2
Molecular Weight268.33 g/mol
Exact Mass268.14
IUPAC Name2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile
SMILESCc1cc(F)cc(NC(C#N)c2cc(C)ccc2C)c1
InChIInChI=1S/C17H17FN2/c1-11-4-5-13(3)16(8-11)17(10-19)20-15-7-12(2)6-14(18)9-15/h4-9,17,20H,1-3H3
InChIKeyJBXHQRFGHLATGH-UHFFFAOYSA-N
XLogP4.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The IUPAC name of 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile (CID 79055455) is 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The canonical SMILES for 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile is Cc1cc(F)cc(NC(C#N)c2cc(C)ccc2C)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile?
The InChIKey is JBXHQRFGHLATGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-11-4-5-13(3)16(8-11)17(10-19)20-15-7-12(2)6-14(18)9-15/h4-9,17,20H,1-3H3.
What are the key properties of 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile?
2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile has a molecular weight of 268.33 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-2-(3-fluoro-5-methylanilino)acetonitrile is sourced from PubChem (CID 79055455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).