4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile

C16H14F2N2 — CID 82818775

IUPAC4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
SMILESCc1ccc(F)c(NC(C)c2ccc(C#N)cc2)c1F
InChIInChI=1S/C16H14F2N2/c1-10-3-8-14(17)16(15(10)18)20-11(2)13-6-4-12(9-19)5-7-13/h3-8,11,20H,1-2H3
InChIKeyMWYDYDZGZLSINP-UHFFFAOYSA-N
MW272.30 g/mol
LogP4.32
Rot. Bonds3

About 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile

4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile (PubChem CID 82818775) has the molecular formula C16H14F2N2 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
PubChem CID82818775
Molecular FormulaC16H14F2N2
Molecular Weight272.30 g/mol
Exact Mass272.11
IUPAC Name4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile
SMILESCc1ccc(F)c(NC(C)c2ccc(C#N)cc2)c1F
InChIInChI=1S/C16H14F2N2/c1-10-3-8-14(17)16(15(10)18)20-11(2)13-6-4-12(9-19)5-7-13/h3-8,11,20H,1-2H3
InChIKeyMWYDYDZGZLSINP-UHFFFAOYSA-N
XLogP4.32
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-difluoro-N-[1-(4-iodophenyl)ethyl]-3-methylaniline
CID 82816580
4-[1-(5-fluoro-2-methylanilino)ethyl]benzonitrile
CID 43195440
N-[1-(3-chloro-4-fluorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82815461
4-[1-(4-chloro-2-methylanilino)ethyl]benzonitrile
CID 43111374
4-[1-(4-cyanoanilino)ethyl]benzonitrile
CID 43195294
4-[1-(2,6-dibromo-4-methylanilino)ethyl]benzonitrile
CID 43126206
N-[1-(3-chlorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82819096
3-[1-(4-cyanophenyl)ethylamino]-4-fluorobenzoic acid
CID 43728169
4-[1-[(2-chloro-4-methyl-3-pyridinyl)amino]ethyl]benzonitrile
CID 65482779
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
4-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]benzonitrile
CID 63476911
4-[1-(2-bromo-6-chloro-4-fluoroanilino)ethyl]benzonitrile
CID 107610420

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile?
The IUPAC name of 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile (CID 82818775) is 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile.
What is the SMILES notation for 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile?
The canonical SMILES for 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile is Cc1ccc(F)c(NC(C)c2ccc(C#N)cc2)c1F.
What is the InChIKey of 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile?
The InChIKey is MWYDYDZGZLSINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2/c1-10-3-8-14(17)16(15(10)18)20-11(2)13-6-4-12(9-19)5-7-13/h3-8,11,20H,1-2H3.
What are the key properties of 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile?
4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluoro-3-methylanilino)ethyl]benzonitrile is sourced from PubChem (CID 82818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).