3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile

C17H17FN2 — CID 107114931

IUPAC3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1cccc(C#N)c1F)c1cccc(C)c1
InChIInChI=1S/C17H17FN2/c1-3-20(16-9-4-6-13(2)10-16)12-15-8-5-7-14(11-19)17(15)18/h4-10H,3,12H2,1-2H3
InChIKeyKIZKBPCBTCJHKO-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.03
Rot. Bonds4

About 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile

3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107114931) has the molecular formula C17H17FN2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107114931
Molecular FormulaC17H17FN2
Molecular Weight268.33 g/mol
Exact Mass268.14
IUPAC Name3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
SMILESCCN(Cc1cccc(C#N)c1F)c1cccc(C)c1
InChIInChI=1S/C17H17FN2/c1-3-20(16-9-4-6-13(2)10-16)12-15-8-5-7-14(11-19)17(15)18/h4-10H,3,12H2,1-2H3
InChIKeyKIZKBPCBTCJHKO-UHFFFAOYSA-N
XLogP4.03
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-3-[[methyl-[(3-methylphenyl)methyl]amino]methyl]benzonitrile
CID 103912076
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
2-[2-(N-ethyl-3-methylanilino)ethoxy]benzonitrile
CID 61076936
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 65344258
2-[(N-ethyl-3-methylanilino)methyl]-4-fluoroaniline
CID 61076053
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
3-[[ethyl(2-methylpropyl)amino]methyl]-2-fluorobenzonitrile
CID 103912046
3-[(N-ethyl-3-methylanilino)methyl]-4-methylaniline
CID 82131996
acetonitrile;N-benzyl-N-ethyl-3-methylaniline;N,3-dimethylaniline
CID 158779403
3-[(N,2-dimethylanilino)methyl]-2-fluorobenzonitrile
CID 107114943
2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
CID 60877021
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile (CID 107114931) is 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile is CCN(Cc1cccc(C#N)c1F)c1cccc(C)c1.
What is the InChIKey of 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is KIZKBPCBTCJHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2/c1-3-20(16-9-4-6-13(2)10-16)12-15-8-5-7-14(11-19)17(15)18/h4-10H,3,12H2,1-2H3.
What are the key properties of 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile?
3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile has a molecular weight of 268.33 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).