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

C22H22F3N — CID 139848441

IUPAC6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H22F3N/c1-2-3-15-11-20(23)19(21(24)12-15)9-5-14-4-8-18-16(10-14)6-7-17(13-26)22(18)25/h6-7,11-12,14H,2-5,8-10H2,1H3
InChIKeyCTDOXNRTQQNPSC-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.67
Rot. Bonds5

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

6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (PubChem CID 139848441) has the molecular formula C22H22F3N and a molecular weight of 357.42 g/mol. Its IUPAC name is 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
PubChem CID139848441
Molecular FormulaC22H22F3N
Molecular Weight357.42 g/mol
Exact Mass357.17
IUPAC Name6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
SMILESCCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1
InChIInChI=1S/C22H22F3N/c1-2-3-15-11-20(23)19(21(24)12-15)9-5-14-4-8-18-16(10-14)6-7-17(13-26)22(18)25/h6-7,11-12,14H,2-5,8-10H2,1H3
InChIKeyCTDOXNRTQQNPSC-UHFFFAOYSA-N
XLogP5.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[2-(2,6-difluoro-4-hexylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848684
6-[2-(2,6-difluoro-4-methylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848018
1-fluoro-6-[2-(4-heptylphenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849708
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848507
2-[2-(2,6-difluoro-4-propylphenyl)ethyl]-6-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139849671
6-(2,6-difluoro-4-heptylphenyl)-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848050
6-[2-(4-butyl-2,6-difluorophenyl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848702
4-[4-[6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]benzonitrile
CID 139853656
2-[2-(4-butyl-2,6-difluorophenyl)ethyl]-7,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849189
4-[4-[6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3,4-trifluoro-5,6,7,8-tetrahydronaphthalen-2-yl]cyclohexyl]-2-fluorobenzonitrile
CID 139853438
1-fluoro-6-(6-propylnaphthalen-2-yl)-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847971
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-7-propyl-1,2,3,4,5,6,7,8-octahydrophenanthrene
CID 22045593

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile (CID 139848441) is 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is CCCc1cc(F)c(CCC2CCc3c(ccc(C#N)c3F)C2)c(F)c1.
What is the InChIKey of 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
The InChIKey is CTDOXNRTQQNPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N/c1-2-3-15-11-20(23)19(21(24)12-15)9-5-14-4-8-18-16(10-14)6-7-17(13-26)22(18)25/h6-7,11-12,14H,2-5,8-10H2,1H3.
What are the key properties of 6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile?
6-[2-(2,6-difluoro-4-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 5.67, 5 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-propylphenyl)ethyl]-1-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139848441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).