4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

C24H23F4N — CID 22045418

IUPAC4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C24H23F4N/c1-2-3-13-4-6-16-14(8-13)5-7-17-18(16)11-22(27)23(24(17)28)15-9-20(25)19(12-29)21(26)10-15/h9-11,13-14,16H,2-8H2,1H3
InChIKeyAMIAWXGOBNCIDT-UHFFFAOYSA-N
MW401.45 g/mol
LogP7.03
Rot. Bonds3

About 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile

4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (PubChem CID 22045418) has the molecular formula C24H23F4N and a molecular weight of 401.45 g/mol. Its IUPAC name is 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.

Molecular Properties

Compound Name4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
PubChem CID22045418
Molecular FormulaC24H23F4N
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
SMILESCCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1
InChIInChI=1S/C24H23F4N/c1-2-3-13-4-6-16-14(8-13)5-7-17-18(16)11-22(27)23(24(17)28)15-9-20(25)19(12-29)21(26)10-15/h9-11,13-14,16H,2-8H2,1H3
InChIKeyAMIAWXGOBNCIDT-UHFFFAOYSA-N
XLogP7.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-difluoro-7-hexyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044623
4-(7-ethyl-1,3-difluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22045338
4-(7-butyl-1-fluoro-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile
CID 22044689
2,6-difluoro-4-(7-pentyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)benzonitrile
CID 22045269
(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 87877219
6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 90774885
7-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-fluoro-2-propyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 22045200
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
6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 91461392
4-[4-[2,6-difluoro-4-(5-propyl-1,3-dioxan-2-yl)phenyl]-2,6-difluorophenyl]-2,6-difluorobenzonitrile
CID 175875476
2,6-difluoro-3-hydroxy-4-(4-propylcyclohexyl)benzonitrile
CID 58782896
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The IUPAC name of 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile (CID 22045418) is 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile.
What is the SMILES notation for 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The canonical SMILES for 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is CCCC1CCC2c3cc(F)c(-c4cc(F)c(C#N)c(F)c4)c(F)c3CCC2C1.
What is the InChIKey of 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
The InChIKey is AMIAWXGOBNCIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N/c1-2-3-13-4-6-16-14(8-13)5-7-17-18(16)11-22(27)23(24(17)28)15-9-20(25)19(12-29)21(26)10-15/h9-11,13-14,16H,2-8H2,1H3.
What are the key properties of 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile?
4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile has a molecular weight of 401.45 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-difluoro-7-propyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl)-2,6-difluorobenzonitrile is sourced from PubChem (CID 22045418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).