6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile

C22H19F4N — CID 139948656

IUPAC6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile
SMILESCCCCCc1cc(F)c(C2=CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H19F4N/c1-2-3-4-5-13-8-19(24)21(20(25)9-13)14-6-7-16-15(10-14)11-18(23)17(12-27)22(16)26/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyBEQKPRGXSAPNLV-UHFFFAOYSA-N
MW373.39 g/mol
LogP6.03
Rot. Bonds5

About 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile

6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile (PubChem CID 139948656) has the molecular formula C22H19F4N and a molecular weight of 373.39 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile
PubChem CID139948656
Molecular FormulaC22H19F4N
Molecular Weight373.39 g/mol
Exact Mass373.15
IUPAC Name6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile
SMILESCCCCCc1cc(F)c(C2=CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H19F4N/c1-2-3-4-5-13-8-19(24)21(20(25)9-13)14-6-7-16-15(10-14)11-18(23)17(12-27)22(16)26/h6,8-9,11H,2-5,7,10H2,1H3
InChIKeyBEQKPRGXSAPNLV-UHFFFAOYSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.39
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2,6-difluoro-4-propylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile
CID 139949003
1,3-difluoro-6-(4-propylphenyl)-5,8-dihydronaphthalene-2-carbonitrile
CID 139948659
2-(2,6-difluoro-4-pentylphenyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139960805
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-(3,4,5-trifluorophenyl)-1,4-dihydronaphthalene
CID 139948920
2-(4-butyl-2,6-difluorophenyl)-5,7-difluoro-6-[4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139948831
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849819
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
5,7-difluoro-2-(2-fluoro-4-pentylphenyl)-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-1,4-dihydronaphthalene
CID 139949001
5-fluoro-2-(2-fluoro-4-pentylphenyl)-1,4-dihydronaphthalene
CID 139960788
6-(3,4-difluorophenyl)-5,7-difluoro-2-(4-propylphenyl)-1,4-dihydronaphthalene
CID 139948811
6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817654
2-butyl-5,7-difluoro-6-(4-fluorophenyl)-1,4-dihydronaphthalene
CID 139948913

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile (CID 139948656) is 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile is CCCCCc1cc(F)c(C2=CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile?
The InChIKey is BEQKPRGXSAPNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N/c1-2-3-4-5-13-8-19(24)21(20(25)9-13)14-6-7-16-15(10-14)11-18(23)17(12-27)22(16)26/h6,8-9,11H,2-5,7,10H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile?
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile has a molecular weight of 373.39 g/mol, XLogP of 6.03, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,8-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139948656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).