6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C20H18F3N — CID 139848018

IUPAC6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C20H18F3N/c1-12-8-18(21)17(19(22)9-12)7-3-13-2-6-16-14(10-13)4-5-15(11-24)20(16)23/h4-5,8-9,13H,2-3,6-7,10H2,1H3
InChIKeyFQDUJLDTWSFUQV-UHFFFAOYSA-N
MW329.37 g/mol
LogP5.02
Rot. Bonds3

About 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848018) has the molecular formula C20H18F3N and a molecular weight of 329.37 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848018
Molecular FormulaC20H18F3N
Molecular Weight329.37 g/mol
Exact Mass329.14
IUPAC Name6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C20H18F3N/c1-12-8-18(21)17(19(22)9-12)7-3-13-2-6-16-14(10-13)4-5-15(11-24)20(16)23/h4-5,8-9,13H,2-3,6-7,10H2,1H3
InChIKeyFQDUJLDTWSFUQV-UHFFFAOYSA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848018) is 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is Cc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1.
What is the InChIKey of 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is FQDUJLDTWSFUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N/c1-12-8-18(21)17(19(22)9-12)7-3-13-2-6-16-14(10-13)4-5-15(11-24)20(16)23/h4-5,8-9,13H,2-3,6-7,10H2,1H3.
What are the key properties of 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 329.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).