4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

C25H26F3N — CID 22044689

IUPAC4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C25H26F3N/c1-2-3-4-15-5-7-18-16(11-15)6-8-21-20(18)10-9-19(25(21)28)17-12-23(26)22(14-29)24(27)13-17/h9-10,12-13,15-16,18H,2-8,11H2,1H3
InChIKeyWIBXMDARPZXNNS-UHFFFAOYSA-N
MW397.48 g/mol
LogP7.28
Rot. Bonds4

About 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (PubChem CID 22044689) has the molecular formula C25H26F3N and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
PubChem CID22044689
Molecular FormulaC25H26F3N
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C25H26F3N/c1-2-3-4-15-5-7-18-16(11-15)6-8-21-20(18)10-9-19(25(21)28)17-12-23(26)22(14-29)24(27)13-17/h9-10,12-13,15-16,18H,2-8,11H2,1H3
InChIKeyWIBXMDARPZXNNS-UHFFFAOYSA-N
XLogP7.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.48
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile with MolForge

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Related Compounds

4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045418
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045338
6-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1,3-difluoro-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139865307
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
4-[(2R,4aR,6R,8aR)-6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-fluorobenzonitrile
CID 20809567
7-[2-(3,4-difluorophenyl)ethynyl]-2-hexyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22044803
4-[4-[3-(4-butylcyclohexyl)propyl]cyclohexyl]-2,6-difluorobenzonitrile
CID 139725215
4-(3-butylcyclohexyl)-2,6-difluorobenzonitrile
CID 173360724
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
3-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,8-difluoronaphthalene-2-carbonitrile
CID 20808300

Frequently Asked Questions

What is the IUPAC name of 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (CID 22044689) is 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is CCCCC1CCC2c3ccc(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1.
What is the InChIKey of 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The InChIKey is WIBXMDARPZXNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N/c1-2-3-4-15-5-7-18-16(11-15)6-8-21-20(18)10-9-19(25(21)28)17-12-23(26)22(14-29)24(27)13-17/h9-10,12-13,15-16,18H,2-8,11H2,1H3.
What are the key properties of 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile has a molecular weight of 397.48 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 22044689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).