6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

C22H21F4N — CID 139849819

IUPAC6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1cc(F)c(C2CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H21F4N/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/h8-9,11,14H,2-7,10H2,1H3
InChIKeyAMMCZCHGMFOLCG-UHFFFAOYSA-N
MW375.41 g/mol
LogP6.12
Rot. Bonds5

About 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile

6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139849819) has the molecular formula C22H21F4N and a molecular weight of 375.41 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139849819
Molecular FormulaC22H21F4N
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCCCc1cc(F)c(C2CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H21F4N/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/h8-9,11,14H,2-7,10H2,1H3
InChIKeyAMMCZCHGMFOLCG-UHFFFAOYSA-N
XLogP6.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.41
LogP ≤ 56.12
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-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849086
2-(2,6-difluoro-4-pentylphenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139847987
2-(2,6-difluoro-4-pentylphenyl)-5,7-difluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 139853393
2-(2,6-difluoro-4-heptylphenyl)-6,7-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139848164
6-(2,6-difluoro-4-hexylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848041
4-[6-(4-butyl-2,6-difluorophenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-2,6-difluorobenzonitrile
CID 139852388
6-(4-ethylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848534
2-(2,6-difluoro-4-heptylphenyl)-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139849351
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
2-(2,6-difluoro-4-heptylphenyl)-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849618

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139849819) is 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCCCc1cc(F)c(C2CCc3c(cc(F)c(C#N)c3F)C2)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is AMMCZCHGMFOLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N/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/h8-9,11,14H,2-7,10H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-(2,6-difluoro-4-pentylphenyl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 375.41 g/mol, XLogP of 6.12, 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-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139849819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).