3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

C17H17FN2 — CID 62391432

IUPAC3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCCc1ccccc1CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C17H17FN2/c1-3-14-6-4-5-7-15(14)11-20-17-9-13(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3
InChIKeyWUSATWFKXSMSBJ-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.18
Rot. Bonds4

About 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile

3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (PubChem CID 62391432) has the molecular formula C17H17FN2 and a molecular weight of 268.34 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
PubChem CID62391432
Molecular FormulaC17H17FN2
Molecular Weight268.34 g/mol
Exact Mass268.14
IUPAC Name3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
SMILESCCc1ccccc1CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C17H17FN2/c1-3-14-6-4-5-7-15(14)11-20-17-9-13(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3
InChIKeyWUSATWFKXSMSBJ-UHFFFAOYSA-N
XLogP4.18
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-methyl-5-[(3-methylphenyl)methylamino]benzonitrile
CID 43728296
3-fluoro-5-(1H-indol-3-ylmethylamino)-4-methylbenzonitrile
CID 62332437
3-fluoro-5-[(4-fluorophenyl)methylamino]-4-methylbenzonitrile
CID 43728284
3-(2,3-dihydro-1H-indol-7-ylmethylamino)-5-fluoro-4-methylbenzonitrile
CID 80648861
3-fluoro-4-methyl-5-[(2,4,6-trimethylphenyl)methylamino]benzonitrile
CID 43728298
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66413313
3-[(3-ethoxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 60873522
3-chloro-4-[(2-ethylphenyl)methylamino]benzonitrile
CID 64680342
N-[(2-ethylphenyl)methyl]-2-fluoro-4-methylaniline
CID 63422204
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
3-fluoro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]-4-methylbenzonitrile
CID 107685525
3-[(2-chloro-6-hydroxyphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 114318071

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The IUPAC name of 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile (CID 62391432) is 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile.
What is the SMILES notation for 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The canonical SMILES for 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is CCc1ccccc1CNc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
The InChIKey is WUSATWFKXSMSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-3-14-6-4-5-7-15(14)11-20-17-9-13(10-19)8-16(18)12(17)2/h4-9,20H,3,11H2,1-2H3.
What are the key properties of 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile?
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile has a molecular weight of 268.34 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile is sourced from PubChem (CID 62391432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).