4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile

C17H18FN3 — CID 62970546

IUPAC4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
SMILESCNC(C)c1cc(F)ccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18FN3/c1-12(20-2)16-10-14(18)6-9-17(16)21(3)15-7-4-13(11-19)5-8-15/h4-10,12,20H,1-3H3
InChIKeyATBGEFPFGPWHDK-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.75
Rot. Bonds4

About 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile

4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile (PubChem CID 62970546) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile.

Molecular Properties

Compound Name4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
PubChem CID62970546
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile
SMILESCNC(C)c1cc(F)ccc1N(C)c1ccc(C#N)cc1
InChIInChI=1S/C17H18FN3/c1-12(20-2)16-10-14(18)6-9-17(16)21(3)15-7-4-13(11-19)5-8-15/h4-10,12,20H,1-3H3
InChIKeyATBGEFPFGPWHDK-UHFFFAOYSA-N
XLogP3.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(1S)-1-aminoethyl]-4-fluoro-N-methylanilino]benzonitrile
CID 78935603
2-(4-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673596
3-fluoro-4-[4-fluoro-2-[1-(methylamino)ethyl]phenoxy]benzonitrile
CID 107665492
2-bromo-N-(4-fluorophenyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62912041
2-[(1R)-1-aminoethyl]-4-fluoro-N-(4-fluorophenyl)-N-methylaniline
CID 78935127
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-phenylaniline
CID 82972017
4-[4-(1-aminoethyl)-2-fluoro-N-methylanilino]benzonitrile
CID 62970389
4-fluoro-N-[(4-fluorophenyl)methyl]-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 61413072
N-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]-N-methyloxan-4-amine
CID 43611306
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699
N-(1-cyclopropylethyl)-4-fluoro-N-methyl-2-[1-(methylamino)ethyl]aniline
CID 43569234
3-chloro-4-(4-cyano-N-methylanilino)benzonitrile
CID 63094109

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile?
The IUPAC name of 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile (CID 62970546) is 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile.
What is the SMILES notation for 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile?
The canonical SMILES for 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile is CNC(C)c1cc(F)ccc1N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile?
The InChIKey is ATBGEFPFGPWHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-12(20-2)16-10-14(18)6-9-17(16)21(3)15-7-4-13(11-19)5-8-15/h4-10,12,20H,1-3H3.
What are the key properties of 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile?
4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-N-methyl-2-[1-(methylamino)ethyl]anilino]benzonitrile is sourced from PubChem (CID 62970546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).