6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile

C25H24F3N — CID 139951958

IUPAC6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2ccc(C3=Cc4cc(F)c(C#N)c(F)c4CC3)c(F)c2)CC1
InChIInChI=1S/C25H24F3N/c1-2-15-3-5-16(6-4-15)17-7-9-20(23(26)12-17)18-8-10-21-19(11-18)13-24(27)22(14-29)25(21)28/h7,9,11-13,15-16H,2-6,8,10H2,1H3
InChIKeyLHNXIMFSODFGKM-UHFFFAOYSA-N
MW395.47 g/mol
LogP7.15
Rot. Bonds3

About 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile

6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile (PubChem CID 139951958) has the molecular formula C25H24F3N and a molecular weight of 395.47 g/mol. Its IUPAC name is 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile
PubChem CID139951958
Molecular FormulaC25H24F3N
Molecular Weight395.47 g/mol
Exact Mass395.19
IUPAC Name6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile
SMILESCCC1CCC(c2ccc(C3=Cc4cc(F)c(C#N)c(F)c4CC3)c(F)c2)CC1
InChIInChI=1S/C25H24F3N/c1-2-15-3-5-16(6-4-15)17-7-9-20(23(26)12-17)18-8-10-21-19(11-18)13-24(27)22(14-29)25(21)28/h7,9,11-13,15-16H,2-6,8,10H2,1H3
InChIKeyLHNXIMFSODFGKM-UHFFFAOYSA-N
XLogP7.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 57.15
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-3-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-8-fluoro-1,2-dihydronaphthalene
CID 139960412
6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139952238
7-ethyl-8-fluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139960382
3-[4-(4-ethylcyclohexyl)phenyl]-6,8-difluoro-1,2-dihydronaphthalene
CID 139951917
2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-6-hydroxybenzonitrile
CID 58782892
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
6-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-3-fluoro-7,8-dihydronaphthalene-2-carbonitrile
CID 139961405
4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2,6-difluorobenzonitrile
CID 22382978
3-[4-(4-ethylcyclohexyl)phenyl]-6-fluoro-7-methoxy-1,2-dihydronaphthalene
CID 139961102

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile?
The IUPAC name of 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile (CID 139951958) is 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile is CCC1CCC(c2ccc(C3=Cc4cc(F)c(C#N)c(F)c4CC3)c(F)c2)CC1.
What is the InChIKey of 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile?
The InChIKey is LHNXIMFSODFGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N/c1-2-15-3-5-16(6-4-15)17-7-9-20(23(26)12-17)18-8-10-21-19(11-18)13-24(27)22(14-29)25(21)28/h7,9,11-13,15-16H,2-6,8,10H2,1H3.
What are the key properties of 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile?
6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile has a molecular weight of 395.47 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile is sourced from PubChem (CID 139951958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).