6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile

C26H26F3N — CID 139961405

IUPAC6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile
SMILESCCCC1CCC(c2cc(F)c(C3=Cc4cc(F)c(C#N)cc4CC3)c(F)c2)CC1
InChIInChI=1S/C26H26F3N/c1-2-3-16-4-6-17(7-5-16)21-13-24(28)26(25(29)14-21)19-9-8-18-10-22(15-30)23(27)12-20(18)11-19/h10-14,16-17H,2-9H2,1H3
InChIKeyORZLEXCNDKWSMF-UHFFFAOYSA-N
MW409.50 g/mol
LogP7.54
Rot. Bonds4

About 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile

6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile (PubChem CID 139961405) has the molecular formula C26H26F3N and a molecular weight of 409.50 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile
PubChem CID139961405
Molecular FormulaC26H26F3N
Molecular Weight409.50 g/mol
Exact Mass409.20
IUPAC Name6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile
SMILESCCCC1CCC(c2cc(F)c(C3=Cc4cc(F)c(C#N)cc4CC3)c(F)c2)CC1
InChIInChI=1S/C26H26F3N/c1-2-3-16-4-6-17(7-5-16)21-13-24(28)26(25(29)14-21)19-9-8-18-10-22(15-30)23(27)12-20(18)11-19/h10-14,16-17H,2-9H2,1H3
InChIKeyORZLEXCNDKWSMF-UHFFFAOYSA-N
XLogP7.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-6-fluoro-3-[4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139961108
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1H-indene
CID 139967190
2-[2,6-difluoro-4-(4-nonylcyclohexyl)phenyl]-5,6-difluoro-1H-indene
CID 139967145
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848490
2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]-5,6-difluoro-1H-indene
CID 139967142
2-[2,6-difluoro-4-[2-(4-propylcyclohexyl)ethyl]phenyl]-5,6-difluoro-1H-indene
CID 139967120
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
6-[4-(4-ethylcyclohexyl)-2,6-difluorophenyl]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848700
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
2,6-difluoro-4-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 20708995
7-ethyl-8-fluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139960382

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile (CID 139961405) is 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile is CCCC1CCC(c2cc(F)c(C3=Cc4cc(F)c(C#N)cc4CC3)c(F)c2)CC1.
What is the InChIKey of 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile?
The InChIKey is ORZLEXCNDKWSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N/c1-2-3-16-4-6-17(7-5-16)21-13-24(28)26(25(29)14-21)19-9-8-18-10-22(15-30)23(27)12-20(18)11-19/h10-14,16-17H,2-9H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile?
6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile has a molecular weight of 409.50 g/mol, XLogP of 7.54, 4 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-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139961405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).